# 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 = 0.007 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-XXXXXXaYKhgB/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 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_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   -17598.129   -17598.129       -17760       -17760       313.15       313.15    43763.053    43763.053    3950.7275    3950.7275 
    1000   -17421.222   -17421.222   -17593.126   -17593.126    332.56004    332.56004    44297.544    44297.544    843.24266    843.24266 
Loop time of 235.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.337 hours/ns, 4.251 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    | 233.71     | 233.71     | 233.71     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33808    | 0.33808    | 0.33808    |   0.0 |  0.14
Output  | 0.00031931 | 0.00031931 | 0.00031931 |   0.0 |  0.00
Modify  | 1.0267     | 1.0267     | 1.0267     |   0.0 |  0.44
Other   |            | 0.1411     |            |       |  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) = 8.389 | 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 
    1000   -17421.222   -17421.222   -17593.126   -17593.126    332.56004    332.56004    44297.544    44297.544    843.24266    843.24266 
    2000   -17435.337   -17435.337   -17592.282   -17592.282    303.62029    303.62029    44290.712    44290.712    791.80453    791.80453 
Loop time of 202.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.296 hours/ns, 4.934 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    | 201.51     | 201.51     | 201.51     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25278    | 0.25278    | 0.25278    |   0.0 |  0.12
Output  | 0.0002124  | 0.0002124  | 0.0002124  |   0.0 |  0.00
Modify  | 0.78968    | 0.78968    | 0.78968    |   0.0 |  0.39
Other   |            | 0.1165     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9594.00 ave        9594 max        9594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498966.0 ave      498966 max      498966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498966
Ave neighs/atom = 124.74150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.389 | 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 
    2000   -17435.337   -17435.337   -17592.282   -17592.282    303.62029    303.62029    44290.712    44290.712    791.80453    791.80453 
    3000   -17431.335   -17431.335   -17588.813   -17588.813    304.65331    304.65331    44312.764    44312.764    314.44823    314.44823 
Loop time of 187.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.129 hours/ns, 5.329 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    | 186.59     | 186.59     | 186.59     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23395    | 0.23395    | 0.23395    |   0.0 |  0.12
Output  | 0.00025218 | 0.00025218 | 0.00025218 |   0.0 |  0.00
Modify  | 0.72612    | 0.72612    | 0.72612    |   0.0 |  0.39
Other   |            | 0.1089     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9518.00 ave        9518 max        9518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499146.0 ave      499146 max      499146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499146
Ave neighs/atom = 124.78650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.389 | 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 
    3000   -17431.335   -17431.335   -17588.813   -17588.813    304.65331    304.65331    44312.764    44312.764    314.44823    314.44823 
    4000   -17431.944   -17431.944   -17592.313   -17592.313     310.2453     310.2453    44327.564    44327.564   -530.40032   -530.40032 
Loop time of 179.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.742 hours/ns, 5.584 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    | 178.07     | 178.07     | 178.07     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22608    | 0.22608    | 0.22608    |   0.0 |  0.13
Output  | 0.00021395 | 0.00021395 | 0.00021395 |   0.0 |  0.00
Modify  | 0.66775    | 0.66775    | 0.66775    |   0.0 |  0.37
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9629.00 ave        9629 max        9629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499079.0 ave      499079 max      499079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499079
Ave neighs/atom = 124.76975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 8.389 | 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 
    4000   -17431.944   -17431.944   -17592.313   -17592.313     310.2453     310.2453    44327.564    44327.564   -530.40032   -530.40032 
    5000   -17433.394   -17433.394   -17592.682   -17592.682      308.152      308.152    44334.819    44334.819    -963.2224    -963.2224 
Loop time of 182.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.645 hours/ns, 5.485 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    | 181.31     | 181.31     | 181.31     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22512    | 0.22512    | 0.22512    |   0.0 |  0.12
Output  | 0.00017451 | 0.00017451 | 0.00017451 |   0.0 |  0.00
Modify  | 0.68499    | 0.68499    | 0.68499    |   0.0 |  0.38
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9438.00 ave        9438 max        9438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498713.0 ave      498713 max      498713 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498713
Ave neighs/atom = 124.67825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.706346737285, Press = -82.948900696408
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 
    5000   -17433.394   -17433.394   -17592.682   -17592.682      308.152      308.152    44334.819    44334.819    -963.2224    -963.2224 
    6000   -17429.964   -17429.964   -17592.084   -17592.084      313.632      313.632    44368.121    44368.121   -2110.0876   -2110.0876 
Loop time of 186.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.828 hours/ns, 5.360 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.54     | 185.54     | 185.54     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22999    | 0.22999    | 0.22999    |   0.0 |  0.12
Output  | 0.00017379 | 0.00017379 | 0.00017379 |   0.0 |  0.00
Modify  | 0.71062    | 0.71062    | 0.71062    |   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:        9541.00 ave        9541 max        9541 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498665.0 ave      498665 max      498665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498665
Ave neighs/atom = 124.66625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.608421128224, Press = 25.4078222695951
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 
    6000   -17429.964   -17429.964   -17592.084   -17592.084      313.632      313.632    44368.121    44368.121   -2110.0876   -2110.0876 
    7000   -17434.819   -17434.819   -17590.889   -17590.889    301.92652    301.92652    44335.904    44335.904   -950.10793   -950.10793 
Loop time of 183.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.052 hours/ns, 5.441 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.75     | 182.75     | 182.75     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22303    | 0.22303    | 0.22303    |   0.0 |  0.12
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.70583    | 0.70583    | 0.70583    |   0.0 |  0.38
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9339.00 ave        9339 max        9339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498388.0 ave      498388 max      498388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498388
Ave neighs/atom = 124.59700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035691592491, Press = 33.7445220194125
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 
    7000   -17434.819   -17434.819   -17590.889   -17590.889    301.92652    301.92652    44335.904    44335.904   -950.10793   -950.10793 
    8000   -17430.418   -17430.418   -17590.055   -17590.055    308.82739    308.82739    44299.792    44299.792    718.61316    718.61316 
Loop time of 180.667 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.185 hours/ns, 5.535 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.64     | 179.64     | 179.64     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22481    | 0.22481    | 0.22481    |   0.0 |  0.12
Output  | 0.00022035 | 0.00022035 | 0.00022035 |   0.0 |  0.00
Modify  | 0.6985     | 0.6985     | 0.6985     |   0.0 |  0.39
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:        9504.00 ave        9504 max        9504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498688.0 ave      498688 max      498688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498688
Ave neighs/atom = 124.67200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.900908484923, Press = 18.7725695680826
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 
    8000   -17430.418   -17430.418   -17590.055   -17590.055    308.82739    308.82739    44299.792    44299.792    718.61316    718.61316 
    9000   -17436.592   -17436.592   -17598.288   -17598.288    312.81299    312.81299    44297.462    44297.462    -100.5773    -100.5773 
Loop time of 184.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.150 hours/ns, 5.431 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    | 183.11     | 183.11     | 183.11     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2251     | 0.2251     | 0.2251     |   0.0 |  0.12
Output  | 0.00017646 | 0.00017646 | 0.00017646 |   0.0 |  0.00
Modify  | 0.70433    | 0.70433    | 0.70433    |   0.0 |  0.38
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9380.00 ave        9380 max        9380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499222.0 ave      499222 max      499222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499222
Ave neighs/atom = 124.80550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.690018138693, Press = 5.46343700239622
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 
    9000   -17436.592   -17436.592   -17598.288   -17598.288    312.81299    312.81299    44297.462    44297.462    -100.5773    -100.5773 
   10000   -17429.285   -17429.285   -17592.669   -17592.669    316.07662    316.07662    44314.126    44314.126   -111.82783   -111.82783 
Loop time of 183.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.104 hours/ns, 5.436 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    | 182.93     | 182.93     | 182.93     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22831    | 0.22831    | 0.22831    |   0.0 |  0.12
Output  | 0.00023406 | 0.00023406 | 0.00023406 |   0.0 |  0.00
Modify  | 0.70904    | 0.70904    | 0.70904    |   0.0 |  0.39
Other   |            | 0.1057     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9489.00 ave        9489 max        9489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498957.0 ave      498957 max      498957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498957
Ave neighs/atom = 124.73925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.601528594546, Press = 3.76210995977186
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 
   10000   -17429.285   -17429.285   -17592.669   -17592.669    316.07662    316.07662    44314.126    44314.126   -111.82783   -111.82783 
   11000   -17435.326   -17435.326   -17593.494   -17593.494    305.98657    305.98657    44284.084    44284.084    962.85699    962.85699 
Loop time of 181.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.403 hours/ns, 5.511 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    | 180.42     | 180.42     | 180.42     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22251    | 0.22251    | 0.22251    |   0.0 |  0.12
Output  | 0.00017934 | 0.00017934 | 0.00017934 |   0.0 |  0.00
Modify  | 0.70281    | 0.70281    | 0.70281    |   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:        9353.00 ave        9353 max        9353 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499084.0 ave      499084 max      499084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499084
Ave neighs/atom = 124.77100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.490529838462, Press = 6.1514866549438
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 
   11000   -17435.326   -17435.326   -17593.494   -17593.494    305.98657    305.98657    44284.084    44284.084    962.85699    962.85699 
   12000   -17428.162   -17428.162   -17588.725   -17588.725    310.61912    310.61912     44261.13     44261.13    2481.1961    2481.1961 
Loop time of 178.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.475 hours/ns, 5.615 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    | 177.08     | 177.08     | 177.08     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22624    | 0.22624    | 0.22624    |   0.0 |  0.13
Output  | 0.00022918 | 0.00022918 | 0.00022918 |   0.0 |  0.00
Modify  | 0.70171    | 0.70171    | 0.70171    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9533.00 ave        9533 max        9533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499191.0 ave      499191 max      499191 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499191
Ave neighs/atom = 124.79775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.769597698783, Press = 6.1261745161415
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 
   12000   -17428.162   -17428.162   -17588.725   -17588.725    310.61912    310.61912     44261.13     44261.13    2481.1961    2481.1961 
   13000   -17428.675   -17428.675   -17595.942   -17595.942    323.58986    323.58986    44259.017    44259.017    1943.3939    1943.3939 
Loop time of 174.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.537 hours/ns, 5.723 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    | 173.7      | 173.7      | 173.7      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22572    | 0.22572    | 0.22572    |   0.0 |  0.13
Output  | 0.00017986 | 0.00017986 | 0.00017986 |   0.0 |  0.00
Modify  | 0.70092    | 0.70092    | 0.70092    |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  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:        499823.0 ave      499823 max      499823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499823
Ave neighs/atom = 124.95575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.772223674343, Press = -0.816447907915587
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 
   13000   -17428.675   -17428.675   -17595.942   -17595.942    323.58986    323.58986    44259.017    44259.017    1943.3939    1943.3939 
   14000   -17432.468   -17432.468   -17598.045   -17598.045    320.31985    320.31985    44285.698    44285.698     560.8666     560.8666 
Loop time of 173.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.498 ns/day, 48.150 hours/ns, 5.769 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    | 172.31     | 172.31     | 172.31     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2258     | 0.2258     | 0.2258     |   0.0 |  0.13
Output  | 0.00017463 | 0.00017463 | 0.00017463 |   0.0 |  0.00
Modify  | 0.69611    | 0.69611    | 0.69611    |   0.0 |  0.40
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:        9581.00 ave        9581 max        9581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499362.0 ave      499362 max      499362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499362
Ave neighs/atom = 124.84050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.767377267436, Press = -4.3262906348234
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 
   14000   -17432.468   -17432.468   -17598.045   -17598.045    320.31985    320.31985    44285.698    44285.698     560.8666     560.8666 
   15000   -17431.696   -17431.696   -17593.939   -17593.939    313.87012    313.87012    44305.571    44305.571    187.36287    187.36287 
Loop time of 171.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.612 hours/ns, 5.834 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    | 170.39     | 170.39     | 170.39     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22054    | 0.22054    | 0.22054    |   0.0 |  0.13
Output  | 0.00017672 | 0.00017672 | 0.00017672 |   0.0 |  0.00
Modify  | 0.68654    | 0.68654    | 0.68654    |   0.0 |  0.40
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9477.00 ave        9477 max        9477 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499037.0 ave      499037 max      499037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499037
Ave neighs/atom = 124.75925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.781771780447, Press = -2.26319742781131
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 
   15000   -17431.696   -17431.696   -17593.939   -17593.939    313.87012    313.87012    44305.571    44305.571    187.36287    187.36287 
   16000    -17436.29    -17436.29   -17595.908   -17595.908    308.79233    308.79233    44307.001    44307.001   -202.70823   -202.70823 
Loop time of 184.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.361 hours/ns, 5.408 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.86     | 183.86     | 183.86     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23175    | 0.23175    | 0.23175    |   0.0 |  0.13
Output  | 0.00017497 | 0.00017497 | 0.00017497 |   0.0 |  0.00
Modify  | 0.70757    | 0.70757    | 0.70757    |   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:        9596.00 ave        9596 max        9596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498842.0 ave      498842 max      498842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498842
Ave neighs/atom = 124.71050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810302181238, Press = -0.00757769192969409
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 
   16000    -17436.29    -17436.29   -17595.908   -17595.908    308.79233    308.79233    44307.001    44307.001   -202.70823   -202.70823 
   17000   -17431.123   -17431.123   -17593.109   -17593.109     313.3744     313.3744    44327.008    44327.008   -664.53019   -664.53019 
Loop time of 176.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.034 hours/ns, 5.665 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    | 175.51     | 175.51     | 175.51     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22233    | 0.22233    | 0.22233    |   0.0 |  0.13
Output  | 0.00017501 | 0.00017501 | 0.00017501 |   0.0 |  0.00
Modify  | 0.68909    | 0.68909    | 0.68909    |   0.0 |  0.39
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:        9460.00 ave        9460 max        9460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498806.0 ave      498806 max      498806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498806
Ave neighs/atom = 124.70150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.6745251692, Press = 0.535379607203144
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 
   17000   -17431.123   -17431.123   -17593.109   -17593.109     313.3744     313.3744    44327.008    44327.008   -664.53019   -664.53019 
   18000    -17437.98    -17437.98   -17595.398   -17595.398    304.53734    304.53734    44307.581    44307.581   -260.04971   -260.04971 
Loop time of 179.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.742 hours/ns, 5.584 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    | 178.04     | 178.04     | 178.04     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22604    | 0.22604    | 0.22604    |   0.0 |  0.13
Output  | 0.00017642 | 0.00017642 | 0.00017642 |   0.0 |  0.00
Modify  | 0.69976    | 0.69976    | 0.69976    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9537.00 ave        9537 max        9537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498982.0 ave      498982 max      498982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498982
Ave neighs/atom = 124.74550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.626442144246, Press = 0.610102780529274
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 
   18000    -17437.98    -17437.98   -17595.398   -17595.398    304.53734    304.53734    44307.581    44307.581   -260.04971   -260.04971 
   19000   -17429.474   -17429.474   -17593.837   -17593.837    317.97159    317.97159    44311.152    44311.152   -54.179197   -54.179197 
Loop time of 179.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.970 hours/ns, 5.559 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 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22523    | 0.22523    | 0.22523    |   0.0 |  0.13
Output  | 0.0002262  | 0.0002262  | 0.0002262  |   0.0 |  0.00
Modify  | 0.70517    | 0.70517    | 0.70517    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9473.00 ave        9473 max        9473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499009.0 ave      499009 max      499009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499009
Ave neighs/atom = 124.75225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.555717201722, Press = 2.01244133398671
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 
   19000   -17429.474   -17429.474   -17593.837   -17593.837    317.97159    317.97159    44311.152    44311.152   -54.179197   -54.179197 
   20000   -17434.249   -17434.249   -17597.236   -17597.236    315.31022    315.31022    44299.818    44299.818    -67.15083    -67.15083 
Loop time of 177.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.420 hours/ns, 5.621 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    | 176.88     | 176.88     | 176.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22482    | 0.22482    | 0.22482    |   0.0 |  0.13
Output  | 0.00017795 | 0.00017795 | 0.00017795 |   0.0 |  0.00
Modify  | 0.7003     | 0.7003     | 0.7003     |   0.0 |  0.39
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9421.00 ave        9421 max        9421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498834.0 ave      498834 max      498834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498834
Ave neighs/atom = 124.70850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.512299275549, Press = 1.19757463045342
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 
   20000   -17434.249   -17434.249   -17597.236   -17597.236    315.31022    315.31022    44299.818    44299.818    -67.15083    -67.15083 
   21000   -17426.446   -17426.446   -17590.365   -17590.365    317.11259    317.11259    44303.982    44303.982    661.46817    661.46817 
Loop time of 180.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.149 hours/ns, 5.539 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    | 179.5      | 179.5      | 179.5      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22853    | 0.22853    | 0.22853    |   0.0 |  0.13
Output  | 0.00017582 | 0.00017582 | 0.00017582 |   0.0 |  0.00
Modify  | 0.69995    | 0.69995    | 0.69995    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9630.00 ave        9630 max        9630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498879.0 ave      498879 max      498879 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498879
Ave neighs/atom = 124.71975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.663993016313, Press = -0.0769780031221397
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 
   21000   -17426.446   -17426.446   -17590.365   -17590.365    317.11259    317.11259    44303.982    44303.982    661.46817    661.46817 
   22000   -17431.103   -17431.103   -17594.443   -17594.443    315.99271    315.99271    44299.268    44299.268    357.66547    357.66547 
Loop time of 178.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.474 hours/ns, 5.615 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    | 177.09     | 177.09     | 177.09     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22097    | 0.22097    | 0.22097    |   0.0 |  0.12
Output  | 0.00038204 | 0.00038204 | 0.00038204 |   0.0 |  0.00
Modify  | 0.68741    | 0.68741    | 0.68741    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9458.00 ave        9458 max        9458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499143.0 ave      499143 max      499143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499143
Ave neighs/atom = 124.78575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.727855438218, Press = -1.3957403954806
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 
   22000   -17431.103   -17431.103   -17594.443   -17594.443    315.99271    315.99271    44299.268    44299.268    357.66547    357.66547 
   23000   -17433.177   -17433.177   -17593.542   -17593.542    310.23761    310.23761    44342.883    44342.883    -1332.751    -1332.751 
Loop time of 180.997 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.277 hours/ns, 5.525 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    | 179.97     | 179.97     | 179.97     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22587    | 0.22587    | 0.22587    |   0.0 |  0.12
Output  | 0.00017601 | 0.00017601 | 0.00017601 |   0.0 |  0.00
Modify  | 0.69802    | 0.69802    | 0.69802    |   0.0 |  0.39
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:        9545.00 ave        9545 max        9545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498961.0 ave      498961 max      498961 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498961
Ave neighs/atom = 124.74025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.811257807822, Press = -2.51828827510801
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 
   23000   -17433.177   -17433.177   -17593.542   -17593.542    310.23761    310.23761    44342.883    44342.883    -1332.751    -1332.751 
   24000   -17428.975   -17428.975   -17594.176   -17594.176    319.59271    319.59271    44373.392    44373.392   -2564.6722   -2564.6722 
Loop time of 180.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.145 hours/ns, 5.540 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.48     | 179.48     | 179.48     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22406    | 0.22406    | 0.22406    |   0.0 |  0.12
Output  | 0.00048864 | 0.00048864 | 0.00048864 |   0.0 |  0.00
Modify  | 0.71223    | 0.71223    | 0.71223    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9336.00 ave        9336 max        9336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498661.0 ave      498661 max      498661 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498661
Ave neighs/atom = 124.66525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.883461195643, Press = -0.303638886263141
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 
   24000   -17428.975   -17428.975   -17594.176   -17594.176    319.59271    319.59271    44373.392    44373.392   -2564.6722   -2564.6722 
   25000   -17434.197   -17434.197   -17595.475   -17595.475    312.00297    312.00297    44336.693    44336.693   -1328.6245   -1328.6245 
Loop time of 184.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.195 hours/ns, 5.426 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    | 183.28     | 183.28     | 183.28     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22283    | 0.22283    | 0.22283    |   0.0 |  0.12
Output  | 0.00017636 | 0.00017636 | 0.00017636 |   0.0 |  0.00
Modify  | 0.69397    | 0.69397    | 0.69397    |   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:        9430.00 ave        9430 max        9430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498484.0 ave      498484 max      498484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498484
Ave neighs/atom = 124.62100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896654235695, Press = 1.72018820638936
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 
   25000   -17434.197   -17434.197   -17595.475   -17595.475    312.00297    312.00297    44336.693    44336.693   -1328.6245   -1328.6245 
   26000   -17432.623   -17432.623   -17591.805   -17591.805    307.94762    307.94762     44302.89     44302.89    392.16105    392.16105 
Loop time of 185.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.583 hours/ns, 5.385 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    | 184.67     | 184.67     | 184.67     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22358    | 0.22358    | 0.22358    |   0.0 |  0.12
Output  | 0.00017552 | 0.00017552 | 0.00017552 |   0.0 |  0.00
Modify  | 0.70466    | 0.70466    | 0.70466    |   0.0 |  0.38
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9342.00 ave        9342 max        9342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498661.0 ave      498661 max      498661 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498661
Ave neighs/atom = 124.66525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.888649263567, Press = 1.23413310043863
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 
   26000   -17432.623   -17432.623   -17591.805   -17591.805    307.94762    307.94762     44302.89     44302.89    392.16105    392.16105 
   27000   -17432.825   -17432.825   -17594.722   -17594.722    313.20073    313.20073    44304.805    44304.805     25.86129     25.86129 
Loop time of 177.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.324 hours/ns, 5.632 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    | 176.53     | 176.53     | 176.53     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22726    | 0.22726    | 0.22726    |   0.0 |  0.13
Output  | 0.00022053 | 0.00022053 | 0.00022053 |   0.0 |  0.00
Modify  | 0.70052    | 0.70052    | 0.70052    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9591.00 ave        9591 max        9591 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499101.0 ave      499101 max      499101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499101
Ave neighs/atom = 124.77525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.781963583284, Press = 0.828400967163026
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 
   27000   -17432.825   -17432.825   -17594.722   -17594.722    313.20073    313.20073    44304.805    44304.805     25.86129     25.86129 
   28000   -17429.968   -17429.968   -17592.925   -17592.925    315.25112    315.25112    44295.634    44295.634    694.41146    694.41146 
Loop time of 184.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.230 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    | 0.22509    | 0.22509    | 0.22509    |   0.0 |  0.12
Output  | 0.0002321  | 0.0002321  | 0.0002321  |   0.0 |  0.00
Modify  | 0.71352    | 0.71352    | 0.71352    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9357.00 ave        9357 max        9357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499021.0 ave      499021 max      499021 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499021
Ave neighs/atom = 124.75525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.835079931283, Press = 0.634364965243464
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 
   28000   -17429.968   -17429.968   -17592.925   -17592.925    315.25112    315.25112    44295.634    44295.634    694.41146    694.41146 
   29000   -17429.439   -17429.439   -17592.728   -17592.728    315.89503    315.89503    44270.834    44270.834    1737.6202    1737.6202 
Loop time of 185.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.466 hours/ns, 5.397 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    | 184.24     | 184.24     | 184.24     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22763    | 0.22763    | 0.22763    |   0.0 |  0.12
Output  | 0.00027934 | 0.00027934 | 0.00027934 |   0.0 |  0.00
Modify  | 0.70907    | 0.70907    | 0.70907    |   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:        9573.00 ave        9573 max        9573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499052.0 ave      499052 max      499052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499052
Ave neighs/atom = 124.76300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.859856014411, Press = 0.621793646729493
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 
   29000   -17429.439   -17429.439   -17592.728   -17592.728    315.89503    315.89503    44270.834    44270.834    1737.6202    1737.6202 
   30000    -17433.49    -17433.49    -17594.61    -17594.61    311.69864    311.69864    44237.906    44237.906     2876.088     2876.088 
Loop time of 187.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.065 hours/ns, 5.335 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    | 186.37     | 186.37     | 186.37     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22874    | 0.22874    | 0.22874    |   0.0 |  0.12
Output  | 0.00023225 | 0.00023225 | 0.00023225 |   0.0 |  0.00
Modify  | 0.72492    | 0.72492    | 0.72492    |   0.0 |  0.39
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9444.00 ave        9444 max        9444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499218.0 ave      499218 max      499218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499218
Ave neighs/atom = 124.80450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906148479186, Press = -1.13525072339435
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 
   30000    -17433.49    -17433.49    -17594.61    -17594.61    311.69864    311.69864    44237.906    44237.906     2876.088     2876.088 
   31000   -17432.917   -17432.917   -17595.854   -17595.854    315.21094    315.21094     44280.02     44280.02    964.92536    964.92536 
Loop time of 183.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.911 hours/ns, 5.456 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    | 182.22     | 182.22     | 182.22     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23193    | 0.23193    | 0.23193    |   0.0 |  0.13
Output  | 0.0002242  | 0.0002242  | 0.0002242  |   0.0 |  0.00
Modify  | 0.71727    | 0.71727    | 0.71727    |   0.0 |  0.39
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9630.00 ave        9630 max        9630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499525.0 ave      499525 max      499525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499525
Ave neighs/atom = 124.88125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.815249251562, Press = -2.08613455173714
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 
   31000   -17432.917   -17432.917   -17595.854   -17595.854    315.21094    315.21094     44280.02     44280.02    964.92536    964.92536 
   32000   -17428.593   -17428.593   -17591.311   -17591.311     314.7888     314.7888    44314.521    44314.521    88.518388    88.518388 
Loop time of 175.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.858 hours/ns, 5.685 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    | 174.86     | 174.86     | 174.86     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22659    | 0.22659    | 0.22659    |   0.0 |  0.13
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.6969     | 0.6969     | 0.6969     |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9525.00 ave        9525 max        9525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499036.0 ave      499036 max      499036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499036
Ave neighs/atom = 124.75900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.830772992416, Press = -1.4867441246614
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 
   32000   -17428.593   -17428.593   -17591.311   -17591.311     314.7888     314.7888    44314.521    44314.521    88.518388    88.518388 
   33000   -17431.926   -17431.926   -17593.419   -17593.419    312.41951    312.41951    44345.568    44345.568   -1379.4525   -1379.4525 
Loop time of 178.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.685 hours/ns, 5.591 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    | 177.84     | 177.84     | 177.84     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22646    | 0.22646    | 0.22646    |   0.0 |  0.13
Output  | 0.00022551 | 0.00022551 | 0.00022551 |   0.0 |  0.00
Modify  | 0.69913    | 0.69913    | 0.69913    |   0.0 |  0.39
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:        9519.00 ave        9519 max        9519 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 = 312.888158300485, Press = -0.643190807646038
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   -17431.926   -17431.926   -17593.419   -17593.419    312.41951    312.41951    44345.568    44345.568   -1379.4525   -1379.4525 
   34000   -17436.477   -17436.477   -17596.905   -17596.905    310.35949    310.35949    44319.166    44319.166   -749.42318   -749.42318 
Loop time of 190.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.896 hours/ns, 5.251 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    | 189.37     | 189.37     | 189.37     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23039    | 0.23039    | 0.23039    |   0.0 |  0.12
Output  | 0.00017499 | 0.00017499 | 0.00017499 |   0.0 |  0.00
Modify  | 0.7213     | 0.7213     | 0.7213     |   0.0 |  0.38
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9457.00 ave        9457 max        9457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498648.0 ave      498648 max      498648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498648
Ave neighs/atom = 124.66200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.925041607375, Press = 0.49754762983085
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   -17436.477   -17436.477   -17596.905   -17596.905    310.35949    310.35949    44319.166    44319.166   -749.42318   -749.42318 
   35000   -17431.464   -17431.464   -17590.889   -17590.889    308.41779    308.41779    44313.218    44313.218    182.35075    182.35075 
Loop time of 185.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.391 hours/ns, 5.405 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    | 183.96     | 183.96     | 183.96     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22803    | 0.22803    | 0.22803    |   0.0 |  0.12
Output  | 0.00017836 | 0.00017836 | 0.00017836 |   0.0 |  0.00
Modify  | 0.71029    | 0.71029    | 0.71029    |   0.0 |  0.38
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9473.00 ave        9473 max        9473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498721.0 ave      498721 max      498721 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498721
Ave neighs/atom = 124.68025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.866014783313, Press = 1.05202504738812
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   -17431.464   -17431.464   -17590.889   -17590.889    308.41779    308.41779    44313.218    44313.218    182.35075    182.35075 
   36000     -17434.9     -17434.9   -17597.591   -17597.591    314.73738    314.73738    44268.755    44268.755    1210.0979    1210.0979 
Loop time of 186.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.686 hours/ns, 5.374 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    | 185.02     | 185.02     | 185.02     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22723    | 0.22723    | 0.22723    |   0.0 |  0.12
Output  | 0.00017427 | 0.00017427 | 0.00017427 |   0.0 |  0.00
Modify  | 0.71611    | 0.71611    | 0.71611    |   0.0 |  0.38
Other   |            | 0.1056     |            |       |  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:        498907.0 ave      498907 max      498907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498907
Ave neighs/atom = 124.72675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.861510750506, Press = 0.879982300592029
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     -17434.9     -17434.9   -17597.591   -17597.591    314.73738    314.73738    44268.755    44268.755    1210.0979    1210.0979 
   37000   -17422.847   -17422.847   -17589.225   -17589.225    321.86889    321.86889    44273.909    44273.909    2132.5312    2132.5312 
Loop time of 183.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.107 hours/ns, 5.435 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    | 182.94     | 182.94     | 182.94     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22725    | 0.22725    | 0.22725    |   0.0 |  0.12
Output  | 0.00017361 | 0.00017361 | 0.00017361 |   0.0 |  0.00
Modify  | 0.70928    | 0.70928    | 0.70928    |   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:        9487.00 ave        9487 max        9487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499078.0 ave      499078 max      499078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499078
Ave neighs/atom = 124.76950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903864407095, Press = 0.131087248396008
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   -17422.847   -17422.847   -17589.225   -17589.225    321.86889    321.86889    44273.909    44273.909    2132.5312    2132.5312 
   38000   -17434.715   -17434.715    -17594.54    -17594.54    309.19322    309.19322    44256.335    44256.335    1993.0223    1993.0223 
Loop time of 182.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.643 hours/ns, 5.485 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    | 181.26     | 181.26     | 181.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2307     | 0.2307     | 0.2307     |   0.0 |  0.13
Output  | 0.00017517 | 0.00017517 | 0.00017517 |   0.0 |  0.00
Modify  | 0.71653    | 0.71653    | 0.71653    |   0.0 |  0.39
Other   |            | 0.1061     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9592.00 ave        9592 max        9592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499295.0 ave      499295 max      499295 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499295
Ave neighs/atom = 124.82375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.949224338932, Press = -1.54848420660351
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   -17434.715   -17434.715    -17594.54    -17594.54    309.19322    309.19322    44256.335    44256.335    1993.0223    1993.0223 
   39000   -17432.671   -17432.671   -17592.752   -17592.752    309.68793    309.68793    44305.376    44305.376    219.47408    219.47408 
Loop time of 184.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.156 hours/ns, 5.430 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    | 183.12     | 183.12     | 183.12     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22668    | 0.22668    | 0.22668    |   0.0 |  0.12
Output  | 0.00022151 | 0.00022151 | 0.00022151 |   0.0 |  0.00
Modify  | 0.71122    | 0.71122    | 0.71122    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9472.00 ave        9472 max        9472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499498.0 ave      499498 max      499498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499498
Ave neighs/atom = 124.87450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.996238655132, Press = -0.976748442716212
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   -17432.671   -17432.671   -17592.752   -17592.752    309.68793    309.68793    44305.376    44305.376    219.47408    219.47408 
   40000   -17428.204   -17428.204   -17595.208   -17595.208    323.08079    323.08079    44339.266    44339.266   -1262.2733   -1262.2733 
Loop time of 176.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 48.989 hours/ns, 5.670 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    | 175.34     | 175.34     | 175.34     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22331    | 0.22331    | 0.22331    |   0.0 |  0.13
Output  | 0.00017524 | 0.00017524 | 0.00017524 |   0.0 |  0.00
Modify  | 0.691      | 0.691      | 0.691      |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9528.00 ave        9528 max        9528 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498967.0 ave      498967 max      498967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498967
Ave neighs/atom = 124.74175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.032703753878, Press = -0.649779931114265
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 
   40000   -17428.204   -17428.204   -17595.208   -17595.208    323.08079    323.08079    44339.266    44339.266   -1262.2733   -1262.2733 
   41000   -17438.313   -17438.313   -17599.204   -17599.204    311.25394    311.25394    44328.707    44328.707   -1362.1262   -1362.1262 
Loop time of 176.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.892 hours/ns, 5.681 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    | 175.01     | 175.01     | 175.01     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21703    | 0.21703    | 0.21703    |   0.0 |  0.12
Output  | 0.00017585 | 0.00017585 | 0.00017585 |   0.0 |  0.00
Modify  | 0.67928    | 0.67928    | 0.67928    |   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:        9378.00 ave        9378 max        9378 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498613.0 ave      498613 max      498613 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498613
Ave neighs/atom = 124.65325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.013176148939, Press = -0.281660796367336
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 
   41000   -17438.313   -17438.313   -17599.204   -17599.204    311.25394    311.25394    44328.707    44328.707   -1362.1262   -1362.1262 
   42000   -17430.168   -17430.168   -17591.461   -17591.461    312.03169    312.03169    44335.468    44335.468   -797.32679   -797.32679 
Loop time of 180.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.020 hours/ns, 5.553 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    | 179.05     | 179.05     | 179.05     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22401    | 0.22401    | 0.22401    |   0.0 |  0.12
Output  | 0.0002319  | 0.0002319  | 0.0002319  |   0.0 |  0.00
Modify  | 0.69301    | 0.69301    | 0.69301    |   0.0 |  0.38
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9488.00 ave        9488 max        9488 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498549.0 ave      498549 max      498549 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498549
Ave neighs/atom = 124.63725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.979806322243, Press = 0.862829650194316
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 
   42000   -17430.168   -17430.168   -17591.461   -17591.461    312.03169    312.03169    44335.468    44335.468   -797.32679   -797.32679 
   43000   -17436.946   -17436.946   -17596.673   -17596.673    309.00306    309.00306    44298.074    44298.074    135.31587    135.31587 
Loop time of 177.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.170 hours/ns, 5.649 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    | 175.98     | 175.98     | 175.98     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22387    | 0.22387    | 0.22387    |   0.0 |  0.13
Output  | 0.00017543 | 0.00017543 | 0.00017543 |   0.0 |  0.00
Modify  | 0.7025     | 0.7025     | 0.7025     |   0.0 |  0.40
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9402.00 ave        9402 max        9402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498755.0 ave      498755 max      498755 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498755
Ave neighs/atom = 124.68875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.945511992507, Press = 1.62678199617454
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 
   43000   -17436.946   -17436.946   -17596.673   -17596.673    309.00306    309.00306    44298.074    44298.074    135.31587    135.31587 
   44000   -17428.827   -17428.827   -17590.834   -17590.834    313.41402    313.41402    44237.098    44237.098    3332.8019    3332.8019 
Loop time of 172.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 47.963 hours/ns, 5.792 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    | 171.65     | 171.65     | 171.65     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22233    | 0.22233    | 0.22233    |   0.0 |  0.13
Output  | 0.00022432 | 0.00022432 | 0.00022432 |   0.0 |  0.00
Modify  | 0.68466    | 0.68466    | 0.68466    |   0.0 |  0.40
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9586.00 ave        9586 max        9586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498846.0 ave      498846 max      498846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498846
Ave neighs/atom = 124.71150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.937430225402, Press = 2.50114243501458
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 
   44000   -17428.827   -17428.827   -17590.834   -17590.834    313.41402    313.41402    44237.098    44237.098    3332.8019    3332.8019 
   45000   -17431.715   -17431.715   -17595.205   -17595.205    316.28165    316.28165    44268.071    44268.071    1595.7167    1595.7167 
Loop time of 178.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.450 hours/ns, 5.617 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    | 176.98     | 176.98     | 176.98     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22579    | 0.22579    | 0.22579    |   0.0 |  0.13
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.70671    | 0.70671    | 0.70671    |   0.0 |  0.40
Other   |            | 0.1068     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9576.00 ave        9576 max        9576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499510.0 ave      499510 max      499510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499510
Ave neighs/atom = 124.87750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.90083284348, Press = 0.258198136656915
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 
   45000   -17431.715   -17431.715   -17595.205   -17595.205    316.28165    316.28165    44268.071    44268.071    1595.7167    1595.7167 
   46000   -17436.502   -17436.502   -17596.073   -17596.073     308.7014     308.7014    44279.245    44279.245    965.43043    965.43043 
Loop time of 176.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.918 hours/ns, 5.678 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    | 175.07     | 175.07     | 175.07     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22713    | 0.22713    | 0.22713    |   0.0 |  0.13
Output  | 0.00021901 | 0.00021901 | 0.00021901 |   0.0 |  0.00
Modify  | 0.69966    | 0.69966    | 0.69966    |   0.0 |  0.40
Other   |            | 0.106      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9558.00 ave        9558 max        9558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499119.0 ave      499119 max      499119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499119
Ave neighs/atom = 124.77975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887767187935, Press = -0.00967287323592447
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 
   46000   -17436.502   -17436.502   -17596.073   -17596.073     308.7014     308.7014    44279.245    44279.245    965.43043    965.43043 
   47000   -17431.911   -17431.911   -17594.863   -17594.863    315.24274    315.24274    44304.112    44304.112    203.27858    203.27858 
Loop time of 171.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.578 hours/ns, 5.838 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    | 170.26     | 170.26     | 170.26     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22179    | 0.22179    | 0.22179    |   0.0 |  0.13
Output  | 0.00017747 | 0.00017747 | 0.00017747 |   0.0 |  0.00
Modify  | 0.68808    | 0.68808    | 0.68808    |   0.0 |  0.40
Other   |            | 0.1059     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9486.00 ave        9486 max        9486 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499227.0 ave      499227 max      499227 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499227
Ave neighs/atom = 124.80675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.893995398011, Press = -0.778970730856563
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 
   47000   -17431.911   -17431.911   -17594.863   -17594.863    315.24274    315.24274    44304.112    44304.112    203.27858    203.27858 
   48000   -17432.895   -17432.895   -17593.349   -17593.349    310.40874    310.40874    44318.247    44318.247   -334.30319   -334.30319 
Loop time of 171.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.682 hours/ns, 5.826 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    | 170.64     | 170.64     | 170.64     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22328    | 0.22328    | 0.22328    |   0.0 |  0.13
Output  | 0.00017642 | 0.00017642 | 0.00017642 |   0.0 |  0.00
Modify  | 0.68436    | 0.68436    | 0.68436    |   0.0 |  0.40
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9523.00 ave        9523 max        9523 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498849.0 ave      498849 max      498849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498849
Ave neighs/atom = 124.71225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927666166461, Press = -0.580063516024622
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 
   48000   -17432.895   -17432.895   -17593.349   -17593.349    310.40874    310.40874    44318.247    44318.247   -334.30319   -334.30319 
   49000   -17431.948   -17431.948   -17591.632   -17591.632    308.91998    308.91998    44371.514    44371.514   -2327.3774   -2327.3774 
Loop time of 178.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.592 hours/ns, 5.601 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    | 177.5      | 177.5      | 177.5      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2255     | 0.2255     | 0.2255     |   0.0 |  0.13
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.70197    | 0.70197    | 0.70197    |   0.0 |  0.39
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9584.00 ave        9584 max        9584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498971.0 ave      498971 max      498971 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498971
Ave neighs/atom = 124.74275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.949333187627, Press = -0.62006280369147
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 
   49000   -17431.948   -17431.948   -17591.632   -17591.632    308.91998    308.91998    44371.514    44371.514   -2327.3774   -2327.3774 
   50000   -17428.186   -17428.186   -17588.809   -17588.809    310.73547    310.73547    44369.159    44369.159   -1955.8526   -1955.8526 
Loop time of 177.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.389 hours/ns, 5.624 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    | 176.77     | 176.77     | 176.77     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22356    | 0.22356    | 0.22356    |   0.0 |  0.13
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.70168    | 0.70168    | 0.70168    |   0.0 |  0.39
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9444.00 ave        9444 max        9444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498253.0 ave      498253 max      498253 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498253
Ave neighs/atom = 124.56325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962906346758, Press = 1.06517572354346
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 
   50000   -17428.186   -17428.186   -17588.809   -17588.809    310.73547    310.73547    44369.159    44369.159   -1955.8526   -1955.8526 
   51000   -17433.561   -17433.561   -17594.937   -17594.937    312.19177    312.19177    44303.447    44303.447    93.227294    93.227294 
Loop time of 177.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.247 hours/ns, 5.640 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    | 176.26     | 176.26     | 176.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22606    | 0.22606    | 0.22606    |   0.0 |  0.13
Output  | 0.00017782 | 0.00017782 | 0.00017782 |   0.0 |  0.00
Modify  | 0.70007    | 0.70007    | 0.70007    |   0.0 |  0.39
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9462.00 ave        9462 max        9462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498563.0 ave      498563 max      498563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498563
Ave neighs/atom = 124.64075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.016375602463, Press = 1.33021054322535
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 
   51000   -17433.561   -17433.561   -17594.937   -17594.937    312.19177    312.19177    44303.447    44303.447    93.227294    93.227294 
   52000   -17430.007   -17430.007   -17592.445   -17592.445    314.24711    314.24711    44289.482    44289.482    979.31028    979.31028 
Loop time of 171.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.643 hours/ns, 5.830 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.51     | 170.51     | 170.51     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21866    | 0.21866    | 0.21866    |   0.0 |  0.13
Output  | 0.0002267  | 0.0002267  | 0.0002267  |   0.0 |  0.00
Modify  | 0.6843     | 0.6843     | 0.6843     |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9427.00 ave        9427 max        9427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498923.0 ave      498923 max      498923 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498923
Ave neighs/atom = 124.73075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.007459616175, Press = 0.864290623561181
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 
   52000   -17430.007   -17430.007   -17592.445   -17592.445    314.24711    314.24711    44289.482    44289.482    979.31028    979.31028 
   53000   -17434.286   -17434.286   -17596.582   -17596.582    313.97248    313.97248    44264.185    44264.185    1474.9391    1474.9391 
Loop time of 167.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.515 ns/day, 46.612 hours/ns, 5.959 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    | 166.8      | 166.8      | 166.8      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22134    | 0.22134    | 0.22134    |   0.0 |  0.13
Output  | 0.00049758 | 0.00049758 | 0.00049758 |   0.0 |  0.00
Modify  | 0.67704    | 0.67704    | 0.67704    |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9598.00 ave        9598 max        9598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499306.0 ave      499306 max      499306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499306
Ave neighs/atom = 124.82650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.983057943037, Press = 0.328467226791655
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 
   53000   -17434.286   -17434.286   -17596.582   -17596.582    313.97248    313.97248    44264.185    44264.185    1474.9391    1474.9391 
   54000   -17429.041   -17429.041   -17590.629   -17590.629    312.60243    312.60243    44291.112    44291.112    1127.3999    1127.3999 
Loop time of 175.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.738 hours/ns, 5.699 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    | 174.44     | 174.44     | 174.44     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21987    | 0.21987    | 0.21987    |   0.0 |  0.13
Output  | 0.00017575 | 0.00017575 | 0.00017575 |   0.0 |  0.00
Modify  | 0.68606    | 0.68606    | 0.68606    |   0.0 |  0.39
Other   |            | 0.1053     |            |       |  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:        499350.0 ave      499350 max      499350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499350
Ave neighs/atom = 124.83750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.967261933111, Press = -0.417694121565129
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 
   54000   -17429.041   -17429.041   -17590.629   -17590.629    312.60243    312.60243    44291.112    44291.112    1127.3999    1127.3999 
   55000     -17431.9     -17431.9   -17594.835   -17594.835    315.20812    315.20812    44321.037    44321.037    -565.2868    -565.2868 
Loop time of 170.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.223 hours/ns, 5.882 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    | 168.98     | 168.98     | 168.98     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22453    | 0.22453    | 0.22453    |   0.0 |  0.13
Output  | 0.0001762  | 0.0001762  | 0.0001762  |   0.0 |  0.00
Modify  | 0.69333    | 0.69333    | 0.69333    |   0.0 |  0.41
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9550.00 ave        9550 max        9550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499374.0 ave      499374 max      499374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499374
Ave neighs/atom = 124.84350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.965343289131, Press = -0.958493236964392
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 
   55000     -17431.9     -17431.9   -17594.835   -17594.835    315.20812    315.20812    44321.037    44321.037    -565.2868    -565.2868 
   56000   -17432.037   -17432.037   -17594.693   -17594.693    314.66886    314.66886    44395.887    44395.887   -3617.3428   -3617.3428 
Loop time of 180.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.033 hours/ns, 5.552 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    | 179.08     | 179.08     | 179.08     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22296    | 0.22296    | 0.22296    |   0.0 |  0.12
Output  | 0.00022208 | 0.00022208 | 0.00022208 |   0.0 |  0.00
Modify  | 0.70422    | 0.70422    | 0.70422    |   0.0 |  0.39
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9405.00 ave        9405 max        9405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498705.0 ave      498705 max      498705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498705
Ave neighs/atom = 124.67625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964614995931, Press = -1.30860667876828
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 
   56000   -17432.037   -17432.037   -17594.693   -17594.693    314.66886    314.66886    44395.887    44395.887   -3617.3428   -3617.3428 
   57000   -17431.863   -17431.863   -17595.174   -17595.174    315.93642    315.93642    44364.408    44364.408   -2291.0223   -2291.0223 
Loop time of 171.151 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.542 hours/ns, 5.843 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    | 170.14     | 170.14     | 170.14     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2226     | 0.2226     | 0.2226     |   0.0 |  0.13
Output  | 0.00022256 | 0.00022256 | 0.00022256 |   0.0 |  0.00
Modify  | 0.68427    | 0.68427    | 0.68427    |   0.0 |  0.40
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:        9509.00 ave        9509 max        9509 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498144.0 ave      498144 max      498144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498144
Ave neighs/atom = 124.53600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.981453563343, Press = 0.495416395972044
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 
   57000   -17431.863   -17431.863   -17595.174   -17595.174    315.93642    315.93642    44364.408    44364.408   -2291.0223   -2291.0223 
   58000   -17435.094   -17435.094   -17596.852   -17596.852    312.93278    312.93278    44320.029    44320.029   -805.82825   -805.82825 
Loop time of 179.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.937 hours/ns, 5.563 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    | 178.75     | 178.75     | 178.75     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22065    | 0.22065    | 0.22065    |   0.0 |  0.12
Output  | 0.00022117 | 0.00022117 | 0.00022117 |   0.0 |  0.00
Modify  | 0.69986    | 0.69986    | 0.69986    |   0.0 |  0.39
Other   |            | 0.1061     |            |       |  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:        498418.0 ave      498418 max      498418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498418
Ave neighs/atom = 124.60450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018700064622, Press = 0.824276604802162
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 
   58000   -17435.094   -17435.094   -17596.852   -17596.852    312.93278    312.93278    44320.029    44320.029   -805.82825   -805.82825 
   59000       -17430       -17430   -17592.307   -17592.307    313.99522    313.99522    44301.646    44301.646    496.47152    496.47152 
Loop time of 174.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.343 hours/ns, 5.746 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    | 173.02     | 173.02     | 173.02     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22259    | 0.22259    | 0.22259    |   0.0 |  0.13
Output  | 0.00021968 | 0.00021968 | 0.00021968 |   0.0 |  0.00
Modify  | 0.68327    | 0.68327    | 0.68327    |   0.0 |  0.39
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:        9525.00 ave        9525 max        9525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498865.0 ave      498865 max      498865 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498865
Ave neighs/atom = 124.71625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004361158346, Press = 0.895214070432327
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 
   59000       -17430       -17430   -17592.307   -17592.307    313.99522    313.99522    44301.646    44301.646    496.47152    496.47152 
   60000   -17435.986   -17435.986   -17596.261   -17596.261    310.06358    310.06358    44280.412    44280.412    905.77323    905.77323 
Loop time of 180.238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.066 hours/ns, 5.548 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    | 179.22     | 179.22     | 179.22     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22063    | 0.22063    | 0.22063    |   0.0 |  0.12
Output  | 0.00017544 | 0.00017544 | 0.00017544 |   0.0 |  0.00
Modify  | 0.69471    | 0.69471    | 0.69471    |   0.0 |  0.39
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9417.00 ave        9417 max        9417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499243.0 ave      499243 max      499243 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499243
Ave neighs/atom = 124.81075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.9776086441, Press = 0.4215189741213
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 
   60000   -17435.986   -17435.986   -17596.261   -17596.261    310.06358    310.06358    44280.412    44280.412    905.77323    905.77323 
   61000   -17435.123   -17435.123   -17594.159   -17594.159    307.66656    307.66656    44258.162    44258.162    1943.2943    1943.2943 
Loop time of 185.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.429 hours/ns, 5.401 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    | 184.1      | 184.1      | 184.1      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22837    | 0.22837    | 0.22837    |   0.0 |  0.12
Output  | 0.00017719 | 0.00017719 | 0.00017719 |   0.0 |  0.00
Modify  | 0.71184    | 0.71184    | 0.71184    |   0.0 |  0.38
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9551.00 ave        9551 max        9551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499140.0 ave      499140 max      499140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499140
Ave neighs/atom = 124.78500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.979434318888, Press = -0.34152035997582
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 
   61000   -17435.123   -17435.123   -17594.159   -17594.159    307.66656    307.66656    44258.162    44258.162    1943.2943    1943.2943 
   62000   -17429.704   -17429.704   -17592.653   -17592.653    315.23683    315.23683    44288.769    44288.769    1028.4555    1028.4555 
Loop time of 189.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.542 hours/ns, 5.287 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    | 188.1      | 188.1      | 188.1      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23143    | 0.23143    | 0.23143    |   0.0 |  0.12
Output  | 0.00022693 | 0.00022693 | 0.00022693 |   0.0 |  0.00
Modify  | 0.71638    | 0.71638    | 0.71638    |   0.0 |  0.38
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9624.00 ave        9624 max        9624 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499581.0 ave      499581 max      499581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499581
Ave neighs/atom = 124.89525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.94526428851, Press = -1.25247620982234
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 
   62000   -17429.704   -17429.704   -17592.653   -17592.653    315.23683    315.23683    44288.769    44288.769    1028.4555    1028.4555 
   63000   -17435.267   -17435.267   -17594.357   -17594.357    307.77023    307.77023    44314.107    44314.107   -363.38747   -363.38747 
Loop time of 184.072 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.131 hours/ns, 5.433 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    | 183.03     | 183.03     | 183.03     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22679    | 0.22679    | 0.22679    |   0.0 |  0.12
Output  | 0.000223   | 0.000223   | 0.000223   |   0.0 |  0.00
Modify  | 0.70533    | 0.70533    | 0.70533    |   0.0 |  0.38
Other   |            | 0.1063     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9545.00 ave        9545 max        9545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499039.0 ave      499039 max      499039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499039
Ave neighs/atom = 124.75975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.941480879114, Press = -0.886918225807654
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 
   63000   -17435.267   -17435.267   -17594.357   -17594.357    307.77023    307.77023    44314.107    44314.107   -363.38747   -363.38747 
   64000   -17432.984   -17432.984   -17593.765   -17593.765    311.04149    311.04149    44361.936    44361.936   -2182.1253   -2182.1253 
Loop time of 179.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.826 hours/ns, 5.575 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    | 178.34     | 178.34     | 178.34     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22602    | 0.22602    | 0.22602    |   0.0 |  0.13
Output  | 0.00017631 | 0.00017631 | 0.00017631 |   0.0 |  0.00
Modify  | 0.69725    | 0.69725    | 0.69725    |   0.0 |  0.39
Other   |            | 0.1065     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9513.00 ave        9513 max        9513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498864.0 ave      498864 max      498864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498864
Ave neighs/atom = 124.71600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.947245913117, Press = -0.285163047944062
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 
   64000   -17432.984   -17432.984   -17593.765   -17593.765    311.04149    311.04149    44361.936    44361.936   -2182.1253   -2182.1253 
   65000   -17428.643   -17428.643   -17593.049   -17593.049    318.05414    318.05414    44360.044    44360.044   -1987.6449   -1987.6449 
Loop time of 171.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.623 hours/ns, 5.833 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    | 170.44     | 170.44     | 170.44     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21787    | 0.21787    | 0.21787    |   0.0 |  0.13
Output  | 0.00017612 | 0.00017612 | 0.00017612 |   0.0 |  0.00
Modify  | 0.6842     | 0.6842     | 0.6842     |   0.0 |  0.40
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:        9380.00 ave        9380 max        9380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498471.0 ave      498471 max      498471 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498471
Ave neighs/atom = 124.61775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.925639402612, Press = 0.155485158047329
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 
   65000   -17428.643   -17428.643   -17593.049   -17593.049    318.05414    318.05414    44360.044    44360.044   -1987.6449   -1987.6449 
   66000   -17431.401   -17431.401   -17593.766   -17593.766    314.10698    314.10698    44332.031    44332.031   -846.19451   -846.19451 
Loop time of 175.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.694 hours/ns, 5.705 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    | 174.28     | 174.28     | 174.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22263    | 0.22263    | 0.22263    |   0.0 |  0.13
Output  | 0.00017867 | 0.00017867 | 0.00017867 |   0.0 |  0.00
Modify  | 0.69407    | 0.69407    | 0.69407    |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9485.00 ave        9485 max        9485 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498650.0 ave      498650 max      498650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498650
Ave neighs/atom = 124.66250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927441320626, Press = 0.834230588811594
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 
   66000   -17431.401   -17431.401   -17593.766   -17593.766    314.10698    314.10698    44332.031    44332.031   -846.19451   -846.19451 
   67000   -17432.212   -17432.212   -17594.467   -17594.467    313.89295    313.89295    44302.542    44302.542    153.06972    153.06972 
Loop time of 172.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.878 hours/ns, 5.802 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    | 171.35     | 171.35     | 171.35     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21893    | 0.21893    | 0.21893    |   0.0 |  0.13
Output  | 0.00017629 | 0.00017629 | 0.00017629 |   0.0 |  0.00
Modify  | 0.68581    | 0.68581    | 0.68581    |   0.0 |  0.40
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9386.00 ave        9386 max        9386 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498750.0 ave      498750 max      498750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498750
Ave neighs/atom = 124.68750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.967250181074, Press = 0.746257021081961
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 
   67000   -17432.212   -17432.212   -17594.467   -17594.467    313.89295    313.89295    44302.542    44302.542    153.06972    153.06972 
   68000   -17428.256   -17428.256   -17592.325   -17592.325    317.40202    317.40202    44236.984    44236.984    3180.8023    3180.8023 
Loop time of 173.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.100 hours/ns, 5.775 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    | 172.15     | 172.15     | 172.15     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22193    | 0.22193    | 0.22193    |   0.0 |  0.13
Output  | 0.00017529 | 0.00017529 | 0.00017529 |   0.0 |  0.00
Modify  | 0.68737    | 0.68737    | 0.68737    |   0.0 |  0.40
Other   |            | 0.1064     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9497.00 ave        9497 max        9497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499168.0 ave      499168 max      499168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499168
Ave neighs/atom = 124.79200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.963956433057, Press = 1.07785665469084
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 
   68000   -17428.256   -17428.256   -17592.325   -17592.325    317.40202    317.40202    44236.984    44236.984    3180.8023    3180.8023 
   69000   -17431.746   -17431.746   -17596.369   -17596.369     318.4741     318.4741    44239.334    44239.334    2596.6291    2596.6291 
Loop time of 175.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.629 hours/ns, 5.712 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    | 174.04     | 174.04     | 174.04     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22314    | 0.22314    | 0.22314    |   0.0 |  0.13
Output  | 0.00017657 | 0.00017657 | 0.00017657 |   0.0 |  0.00
Modify  | 0.69684    | 0.69684    | 0.69684    |   0.0 |  0.40
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9426.00 ave        9426 max        9426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        499808.0 ave      499808 max      499808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499808
Ave neighs/atom = 124.95200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.975414302942, Press = -0.203192188597654
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 
   69000   -17431.746   -17431.746   -17596.369   -17596.369     318.4741     318.4741    44239.334    44239.334    2596.6291    2596.6291 
   70000   -17428.812   -17428.812   -17594.045   -17594.045    319.65395    319.65395    44293.291    44293.291    718.62836    718.62836 
Loop time of 170.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.301 hours/ns, 5.873 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    | 169.26     | 169.26     | 169.26     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22652    | 0.22652    | 0.22652    |   0.0 |  0.13
Output  | 0.00022687 | 0.00022687 | 0.00022687 |   0.0 |  0.00
Modify  | 0.69262    | 0.69262    | 0.69262    |   0.0 |  0.41
Other   |            | 0.1063     |            |       |  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:        499659.0 ave      499659 max      499659 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499659
Ave neighs/atom = 124.91475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.979727815851, Press = -0.459540240787332
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 
   70000   -17428.812   -17428.812   -17594.045   -17594.045    319.65395    319.65395    44293.291    44293.291    718.62836    718.62836 
   71000   -17434.213   -17434.213   -17595.236   -17595.236    311.51129    311.51129    44303.922    44303.922    67.931406    67.931406 
Loop time of 176.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.036 hours/ns, 5.665 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    | 175.5      | 175.5      | 175.5      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22533    | 0.22533    | 0.22533    |   0.0 |  0.13
Output  | 0.00017582 | 0.00017582 | 0.00017582 |   0.0 |  0.00
Modify  | 0.70208    | 0.70208    | 0.70208    |   0.0 |  0.40
Other   |            | 0.1063     |            |       |  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:        499098.0 ave      499098 max      499098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499098
Ave neighs/atom = 124.77450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011002830406, Press = -0.393189997747264
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 
   71000   -17434.213   -17434.213   -17595.236   -17595.236    311.51129    311.51129    44303.922    44303.922    67.931406    67.931406 
   72000   -17433.279   -17433.279   -17598.673   -17598.673    319.96426    319.96426    44329.637    44329.637   -1224.2231   -1224.2231 
Loop time of 176.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 49.006 hours/ns, 5.668 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    | 175.39     | 175.39     | 175.39     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22443    | 0.22443    | 0.22443    |   0.0 |  0.13
Output  | 0.00027777 | 0.00027777 | 0.00027777 |   0.0 |  0.00
Modify  | 0.69831    | 0.69831    | 0.69831    |   0.0 |  0.40
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9527.00 ave        9527 max        9527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498835.0 ave      498835 max      498835 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498835
Ave neighs/atom = 124.70875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.013288882811, Press = -0.26929730857047
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 
   72000   -17433.279   -17433.279   -17598.673   -17598.673    319.96426    319.96426    44329.637    44329.637   -1224.2231   -1224.2231 
   73000   -17430.499   -17430.499   -17591.587   -17591.587    311.63605    311.63605    44353.206    44353.206   -1577.0595   -1577.0595 
Loop time of 174.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.495 ns/day, 48.460 hours/ns, 5.732 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    | 173.42     | 173.42     | 173.42     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22591    | 0.22591    | 0.22591    |   0.0 |  0.13
Output  | 0.00017577 | 0.00017577 | 0.00017577 |   0.0 |  0.00
Modify  | 0.70036    | 0.70036    | 0.70036    |   0.0 |  0.40
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9511.00 ave        9511 max        9511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        498331.0 ave      498331 max      498331 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498331
Ave neighs/atom = 124.58275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
44309.5674374011

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0