# 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 3.523999392986298*${_u_distance}
variable latticeconst_converted equal 3.523999392986298*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5239993929863
Lattice spacing in x,y,z = 3.5239994 3.5239994 3.5239994
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 (35.239994 35.239994 35.239994)
  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 (35.239994 35.239994 35.239994)
  create_atoms CPU = 0.006 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-XXXXXXlPMuD0/NiPd.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 43763.0392092666    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0392092666*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0392092666 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_559286646876_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 = 8.8996314
  ghost atom cutoff = 8.8996314
  binsize = 4.4498157, 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    43763.039    43763.039    3950.7735    3950.7735 
    1000   -17421.222   -17421.222   -17593.126   -17593.126    332.56006    332.56006    44297.545    44297.545    843.21746    843.21746 
Loop time of 212.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.933 hours/ns, 4.713 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    | 210.86     | 210.86     | 210.86     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30451    | 0.30451    | 0.30451    |   0.0 |  0.14
Output  | 0.00022473 | 0.00022473 | 0.00022473 |   0.0 |  0.00
Modify  | 0.87256    | 0.87256    | 0.87256    |   0.0 |  0.41
Other   |            | 0.124      |            |       |  0.06

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

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17421.222   -17421.222   -17593.126   -17593.126    332.56006    332.56006    44297.545    44297.545    843.21746    843.21746 
    2000   -17435.338   -17435.338   -17592.282   -17592.282    303.62022    303.62022    44290.712    44290.712    791.80376    791.80376 
Loop time of 190.791 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.997 hours/ns, 5.241 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    | 189.74     | 189.74     | 189.74     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2474     | 0.2474     | 0.2474     |   0.0 |  0.13
Output  | 0.00021973 | 0.00021973 | 0.00021973 |   0.0 |  0.00
Modify  | 0.69796    | 0.69796    | 0.69796    |   0.0 |  0.37
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:        10315.0 ave       10315 max       10315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509678.0 ave      509678 max      509678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509678
Ave neighs/atom = 127.41950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17435.338   -17435.338   -17592.282   -17592.282    303.62022    303.62022    44290.712    44290.712    791.80376    791.80376 
    3000   -17431.335   -17431.335   -17588.813   -17588.813    304.65337    304.65337    44312.763    44312.763     314.4668     314.4668 
Loop time of 196.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.497 hours/ns, 5.097 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    | 195.12     | 195.12     | 195.12     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25217    | 0.25217    | 0.25217    |   0.0 |  0.13
Output  | 0.00026727 | 0.00026727 | 0.00026727 |   0.0 |  0.00
Modify  | 0.71076    | 0.71076    | 0.71076    |   0.0 |  0.36
Other   |            | 0.1069     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10284.0 ave       10284 max       10284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509967.0 ave      509967 max      509967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509967
Ave neighs/atom = 127.49175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17431.335   -17431.335   -17588.813   -17588.813    304.65337    304.65337    44312.763    44312.763     314.4668     314.4668 
    4000   -17431.944   -17431.944   -17592.313   -17592.313    310.24525    310.24525    44327.563    44327.563   -530.38043   -530.38043 
Loop time of 188.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.330 hours/ns, 5.308 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    | 187.35     | 187.35     | 187.35     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24409    | 0.24409    | 0.24409    |   0.0 |  0.13
Output  | 0.00031369 | 0.00031369 | 0.00031369 |   0.0 |  0.00
Modify  | 0.68567    | 0.68567    | 0.68567    |   0.0 |  0.36
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:        10296.0 ave       10296 max       10296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510030.0 ave      510030 max      510030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510030
Ave neighs/atom = 127.50750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17431.944   -17431.944   -17592.313   -17592.313    310.24525    310.24525    44327.563    44327.563   -530.38043   -530.38043 
    5000   -17433.394   -17433.394   -17592.682   -17592.682    308.15208    308.15208    44334.819    44334.819   -963.21478   -963.21478 
Loop time of 193.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.446 ns/day, 53.862 hours/ns, 5.157 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    | 192.83     | 192.83     | 192.83     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24947    | 0.24947    | 0.24947    |   0.0 |  0.13
Output  | 0.00018162 | 0.00018162 | 0.00018162 |   0.0 |  0.00
Modify  | 0.71233    | 0.71233    | 0.71233    |   0.0 |  0.37
Other   |            | 0.1062     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10230.0 ave       10230 max       10230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509285.0 ave      509285 max      509285 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509285
Ave neighs/atom = 127.32125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.706373079971, Press = -82.9553059143099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17433.394   -17433.394   -17592.682   -17592.682    308.15208    308.15208    44334.819    44334.819   -963.21478   -963.21478 
    6000   -17429.964   -17429.964   -17592.084   -17592.084     313.6319     313.6319    44368.121    44368.121   -2110.0804   -2110.0804 
Loop time of 189.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.681 hours/ns, 5.273 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    | 188.56     | 188.56     | 188.56     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25176    | 0.25176    | 0.25176    |   0.0 |  0.13
Output  | 0.00022593 | 0.00022593 | 0.00022593 |   0.0 |  0.00
Modify  | 0.72961    | 0.72961    | 0.72961    |   0.0 |  0.38
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:        10382.0 ave       10382 max       10382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509121.0 ave      509121 max      509121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509121
Ave neighs/atom = 127.28025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.608418259575, Press = 25.406857854307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17429.964   -17429.964   -17592.084   -17592.084     313.6319     313.6319    44368.121    44368.121   -2110.0804   -2110.0804 
    7000   -17434.819   -17434.819   -17590.889   -17590.889    301.92657    301.92657    44335.905    44335.905   -950.12621   -950.12621 
Loop time of 196.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.639 hours/ns, 5.084 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    | 195.63     | 195.63     | 195.63     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24549    | 0.24549    | 0.24549    |   0.0 |  0.12
Output  | 0.00023511 | 0.00023511 | 0.00023511 |   0.0 |  0.00
Modify  | 0.72436    | 0.72436    | 0.72436    |   0.0 |  0.37
Other   |            | 0.1046     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10161.0 ave       10161 max       10161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508718.0 ave      508718 max      508718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508718
Ave neighs/atom = 127.17950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035693444775, Press = 33.7443495148601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17434.819   -17434.819   -17590.889   -17590.889    301.92657    301.92657    44335.905    44335.905   -950.12621   -950.12621 
    8000   -17430.418   -17430.418   -17590.055   -17590.055    308.82747    308.82747    44299.791    44299.791    718.62956    718.62956 
Loop time of 195.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.177 hours/ns, 5.127 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    | 193.96     | 193.96     | 193.96     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24803    | 0.24803    | 0.24803    |   0.0 |  0.13
Output  | 0.00024202 | 0.00024202 | 0.00024202 |   0.0 |  0.00
Modify  | 0.72487    | 0.72487    | 0.72487    |   0.0 |  0.37
Other   |            | 0.1063     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10244.0 ave       10244 max       10244 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509431.0 ave      509431 max      509431 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509431
Ave neighs/atom = 127.35775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.900913590717, Press = 18.7726461607928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17430.418   -17430.418   -17590.055   -17590.055    308.82747    308.82747    44299.791    44299.791    718.62956    718.62956 
    9000   -17436.593   -17436.593   -17598.289   -17598.289    312.81226    312.81226    44297.459    44297.459   -100.52183   -100.52183 
Loop time of 190.864 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.018 hours/ns, 5.239 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    | 189.77     | 189.77     | 189.77     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24922    | 0.24922    | 0.24922    |   0.0 |  0.13
Output  | 0.00021427 | 0.00021427 | 0.00021427 |   0.0 |  0.00
Modify  | 0.73564    | 0.73564    | 0.73564    |   0.0 |  0.39
Other   |            | 0.1067     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10212.0 ave       10212 max       10212 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510210.0 ave      510210 max      510210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510210
Ave neighs/atom = 127.55250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.690076335815, Press = 5.46358125474145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17436.593   -17436.593   -17598.289   -17598.289    312.81226    312.81226    44297.459    44297.459   -100.52183   -100.52183 
   10000   -17429.279   -17429.279   -17592.666   -17592.666    316.08257    316.08257    44314.113    44314.113    -110.9009    -110.9009 
Loop time of 185.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.588 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    | 184.65     | 184.65     | 184.65     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24664    | 0.24664    | 0.24664    |   0.0 |  0.13
Output  | 0.00018613 | 0.00018613 | 0.00018613 |   0.0 |  0.00
Modify  | 0.71444    | 0.71444    | 0.71444    |   0.0 |  0.38
Other   |            | 0.1072     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10360.0 ave       10360 max       10360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509559.0 ave      509559 max      509559 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509559
Ave neighs/atom = 127.38975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.601153862452, Press = 3.76047959769509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17429.279   -17429.279   -17592.666   -17592.666    316.08257    316.08257    44314.113    44314.113    -110.9009    -110.9009 
   11000    -17435.69    -17435.69    -17593.68    -17593.68    305.64123    305.64123    44283.342    44283.342    967.28869    967.28869 
Loop time of 182.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.472 ns/day, 50.809 hours/ns, 5.467 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    | 181.85     | 181.85     | 181.85     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24136    | 0.24136    | 0.24136    |   0.0 |  0.13
Output  | 0.00017781 | 0.00017781 | 0.00017781 |   0.0 |  0.00
Modify  | 0.71296    | 0.71296    | 0.71296    |   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:        10159.0 ave       10159 max       10159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509996.0 ave      509996 max      509996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509996
Ave neighs/atom = 127.49900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.490678243294, Press = 6.12588517475627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17435.69    -17435.69    -17593.68    -17593.68    305.64123    305.64123    44283.342    44283.342    967.28869    967.28869 
   12000   -17426.303   -17426.303    -17587.81    -17587.81    312.44639    312.44639    44263.232    44263.232    2524.1318    2524.1318 
Loop time of 186.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.672 hours/ns, 5.376 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    | 184.95     | 184.95     | 184.95     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24559    | 0.24559    | 0.24559    |   0.0 |  0.13
Output  | 0.00017484 | 0.00017484 | 0.00017484 |   0.0 |  0.00
Modify  | 0.71491    | 0.71491    | 0.71491    |   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:        10329.0 ave       10329 max       10329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510041.0 ave      510041 max      510041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510041
Ave neighs/atom = 127.51025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.767292991838, Press = 6.12130422814684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17426.303   -17426.303    -17587.81    -17587.81    312.44639    312.44639    44263.232    44263.232    2524.1318    2524.1318 
   13000   -17430.411   -17430.411   -17596.843   -17596.843    321.97345    321.97345    44255.704    44255.704    1954.8017    1954.8017 
Loop time of 192.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.502 hours/ns, 5.192 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    | 191.52     | 191.52     | 191.52     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24834    | 0.24834    | 0.24834    |   0.0 |  0.13
Output  | 0.00017972 | 0.00017972 | 0.00017972 |   0.0 |  0.00
Modify  | 0.73254    | 0.73254    | 0.73254    |   0.0 |  0.38
Other   |            | 0.107      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10192.0 ave       10192 max       10192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        511342.0 ave      511342 max      511342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 511342
Ave neighs/atom = 127.83550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.789026450655, Press = -1.20940928099034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17430.411   -17430.411   -17596.843   -17596.843    321.97345    321.97345    44255.704    44255.704    1954.8017    1954.8017 
   14000    -17432.39    -17432.39   -17598.029   -17598.029    320.43919    320.43919    44286.939    44286.939    513.24331    513.24331 
Loop time of 192.199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.389 hours/ns, 5.203 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    | 191.12     | 191.12     | 191.12     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25184    | 0.25184    | 0.25184    |   0.0 |  0.13
Output  | 0.00022786 | 0.00022786 | 0.00022786 |   0.0 |  0.00
Modify  | 0.72456    | 0.72456    | 0.72456    |   0.0 |  0.38
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:        10388.0 ave       10388 max       10388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510108.0 ave      510108 max      510108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510108
Ave neighs/atom = 127.52700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.786400888212, Press = -4.41546872646603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17432.39    -17432.39   -17598.029   -17598.029    320.43919    320.43919    44286.939    44286.939    513.24331    513.24331 
   15000   -17429.161   -17429.161   -17592.479   -17592.479    315.95043    315.95043    44314.043    44314.043    36.550883    36.550883 
Loop time of 194.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.991 hours/ns, 5.145 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    | 193.27     | 193.27     | 193.27     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25416    | 0.25416    | 0.25416    |   0.0 |  0.13
Output  | 0.0001762  | 0.0001762  | 0.0001762  |   0.0 |  0.00
Modify  | 0.73963    | 0.73963    | 0.73963    |   0.0 |  0.38
Other   |            | 0.1067     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10330.0 ave       10330 max       10330 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509534.0 ave      509534 max      509534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509534
Ave neighs/atom = 127.38350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.735236973923, Press = -2.33661105689679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17429.161   -17429.161   -17592.479   -17592.479    315.95043    315.95043    44314.043    44314.043    36.550883    36.550883 
   16000    -17429.73    -17429.73   -17592.222   -17592.222    314.35215    314.35215    44326.374    44326.374   -497.72025   -497.72025 
Loop time of 190.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.040 hours/ns, 5.237 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    | 189.85     | 189.85     | 189.85     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25265    | 0.25265    | 0.25265    |   0.0 |  0.13
Output  | 0.00017348 | 0.00017348 | 0.00017348 |   0.0 |  0.00
Modify  | 0.72855    | 0.72855    | 0.72855    |   0.0 |  0.38
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:        10346.0 ave       10346 max       10346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509289.0 ave      509289 max      509289 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509289
Ave neighs/atom = 127.32225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.644526975675, Press = 0.35690016507312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17429.73    -17429.73   -17592.222   -17592.222    314.35215    314.35215    44326.374    44326.374   -497.72025   -497.72025 
   17000   -17432.261   -17432.261   -17593.676   -17593.676    312.26806    312.26806    44323.102    44323.102   -585.43575   -585.43575 
Loop time of 185.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.553 hours/ns, 5.388 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    | 184.53     | 184.53     | 184.53     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24343    | 0.24343    | 0.24343    |   0.0 |  0.13
Output  | 0.0002308  | 0.0002308  | 0.0002308  |   0.0 |  0.00
Modify  | 0.70782    | 0.70782    | 0.70782    |   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:        10230.0 ave       10230 max       10230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509455.0 ave      509455 max      509455 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509455
Ave neighs/atom = 127.36375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.581207652155, Press = 1.2840268410401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17432.261   -17432.261   -17593.676   -17593.676    312.26806    312.26806    44323.102    44323.102   -585.43575   -585.43575 
   18000   -17432.065   -17432.065   -17592.202   -17592.202     309.7953     309.7953     44313.38     44313.38   -61.847945   -61.847945 
Loop time of 193.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.446 ns/day, 53.835 hours/ns, 5.160 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    | 192.7      | 192.7      | 192.7      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25192    | 0.25192    | 0.25192    |   0.0 |  0.13
Output  | 0.00018285 | 0.00018285 | 0.00018285 |   0.0 |  0.00
Modify  | 0.74186    | 0.74186    | 0.74186    |   0.0 |  0.38
Other   |            | 0.1067     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10268.0 ave       10268 max       10268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509849.0 ave      509849 max      509849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509849
Ave neighs/atom = 127.46225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.614988732788, Press = 1.27944165696122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17432.065   -17432.065   -17592.202   -17592.202     309.7953     309.7953     44313.38     44313.38   -61.847945   -61.847945 
   19000   -17428.851   -17428.851   -17593.664   -17593.664    318.84188    318.84188    44301.438    44301.438      371.024      371.024 
Loop time of 190.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.948 hours/ns, 5.246 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    | 189.53     | 189.53     | 189.53     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2472     | 0.2472     | 0.2472     |   0.0 |  0.13
Output  | 0.00017726 | 0.00017726 | 0.00017726 |   0.0 |  0.00
Modify  | 0.72693    | 0.72693    | 0.72693    |   0.0 |  0.38
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:        10236.0 ave       10236 max       10236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509829.0 ave      509829 max      509829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509829
Ave neighs/atom = 127.45725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.641306502558, Press = 1.6238206333836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17428.851   -17428.851   -17593.664   -17593.664    318.84188    318.84188    44301.438    44301.438      371.024      371.024 
   20000   -17439.547   -17439.547   -17599.944   -17599.944     310.3006     310.3006    44294.618    44294.618   -233.26074   -233.26074 
Loop time of 190.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.788 hours/ns, 5.262 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    | 188.96     | 188.96     | 188.96     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24651    | 0.24651    | 0.24651    |   0.0 |  0.13
Output  | 0.00018277 | 0.00018277 | 0.00018277 |   0.0 |  0.00
Modify  | 0.72305    | 0.72305    | 0.72305    |   0.0 |  0.38
Other   |            | 0.1067     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10247.0 ave       10247 max       10247 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509623.0 ave      509623 max      509623 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509623
Ave neighs/atom = 127.40575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.574141257216, Press = 0.135396578055467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17439.547   -17439.547   -17599.944   -17599.944     310.3006     310.3006    44294.618    44294.618   -233.26074   -233.26074 
   21000   -17431.167   -17431.167   -17592.872   -17592.872    312.82976    312.82976    44312.415    44312.415   -29.255435   -29.255435 
Loop time of 188.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.330 hours/ns, 5.308 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    | 187.31     | 187.31     | 187.31     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24967    | 0.24967    | 0.24967    |   0.0 |  0.13
Output  | 0.0001731  | 0.0001731  | 0.0001731  |   0.0 |  0.00
Modify  | 0.72354    | 0.72354    | 0.72354    |   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:        10385.0 ave       10385 max       10385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509261.0 ave      509261 max      509261 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509261
Ave neighs/atom = 127.31525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.52706502114, Press = -0.566574356198162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17431.167   -17431.167   -17592.872   -17592.872    312.82976    312.82976    44312.415    44312.415   -29.255435   -29.255435 
   22000   -17438.354   -17438.354   -17597.985   -17597.985    308.81645    308.81645    44317.184    44317.184   -876.51787   -876.51787 
Loop time of 180.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.084 hours/ns, 5.546 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    | 179.24     | 179.24     | 179.24     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2426     | 0.2426     | 0.2426     |   0.0 |  0.13
Output  | 0.0001752  | 0.0001752  | 0.0001752  |   0.0 |  0.00
Modify  | 0.71071    | 0.71071    | 0.71071    |   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:        10238.0 ave       10238 max       10238 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509623.0 ave      509623 max      509623 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509623
Ave neighs/atom = 127.40575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.445122791163, Press = -0.761657452854961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17438.354   -17438.354   -17597.985   -17597.985    308.81645    308.81645    44317.184    44317.184   -876.51787   -876.51787 
   23000   -17432.864   -17432.864   -17593.361   -17593.361    310.49302    310.49302    44365.697    44365.697   -2232.3704   -2232.3704 
Loop time of 177.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.176 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    | 175.99     | 175.99     | 175.99     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24104    | 0.24104    | 0.24104    |   0.0 |  0.14
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.6967     | 0.6967     | 0.6967     |   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:        10335.0 ave       10335 max       10335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508924.0 ave      508924 max      508924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508924
Ave neighs/atom = 127.23100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.47336444893, Press = -0.402627626113951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17432.864   -17432.864   -17593.361   -17593.361    310.49302    310.49302    44365.697    44365.697   -2232.3704   -2232.3704 
   24000   -17429.688   -17429.688   -17594.485   -17594.485     318.8116     318.8116    44351.642    44351.642    -1728.175    -1728.175 
Loop time of 186.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.845 hours/ns, 5.358 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.57     | 185.57     | 185.57     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24415    | 0.24415    | 0.24415    |   0.0 |  0.13
Output  | 0.00045267 | 0.00045267 | 0.00045267 |   0.0 |  0.00
Modify  | 0.71801    | 0.71801    | 0.71801    |   0.0 |  0.38
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:        10166.0 ave       10166 max       10166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508572.0 ave      508572 max      508572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508572
Ave neighs/atom = 127.14300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.551554624385, Press = 1.95576606843493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17429.688   -17429.688   -17594.485   -17594.485     318.8116     318.8116    44351.642    44351.642    -1728.175    -1728.175 
   25000   -17433.493   -17433.493   -17595.834   -17595.834    314.06047    314.06047    44303.236    44303.236    3.2074339    3.2074339 
Loop time of 188.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.358 hours/ns, 5.305 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    | 187.41     | 187.41     | 187.41     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24716    | 0.24716    | 0.24716    |   0.0 |  0.13
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.72151    | 0.72151    | 0.72151    |   0.0 |  0.38
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:        10295.0 ave       10295 max       10295 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509023.0 ave      509023 max      509023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509023
Ave neighs/atom = 127.25575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.661969410156, Press = 2.34481528641274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17433.493   -17433.493   -17595.834   -17595.834    314.06047    314.06047    44303.236    44303.236    3.2074339    3.2074339 
   26000   -17434.385   -17434.385   -17593.164   -17593.164    307.16923    307.16923    44276.659    44276.659    1250.8591    1250.8591 
Loop time of 180.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.134 hours/ns, 5.541 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    | 179.43     | 179.43     | 179.43     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24154    | 0.24154    | 0.24154    |   0.0 |  0.13
Output  | 0.00030168 | 0.00030168 | 0.00030168 |   0.0 |  0.00
Modify  | 0.70039    | 0.70039    | 0.70039    |   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:        10212.0 ave       10212 max       10212 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509673.0 ave      509673 max      509673 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509673
Ave neighs/atom = 127.41825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.6537354535, Press = 1.4807399165891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17434.385   -17434.385   -17593.164   -17593.164    307.16923    307.16923    44276.659    44276.659    1250.8591    1250.8591 
   27000   -17426.066   -17426.066   -17590.044   -17590.044    317.22562    317.22562    44322.016    44322.016   -100.40098   -100.40098 
Loop time of 175.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.638 hours/ns, 5.711 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    | 174.05     | 174.05     | 174.05     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24095    | 0.24095    | 0.24095    |   0.0 |  0.14
Output  | 0.00017479 | 0.00017479 | 0.00017479 |   0.0 |  0.00
Modify  | 0.6964     | 0.6964     | 0.6964     |   0.0 |  0.40
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:        10381.0 ave       10381 max       10381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510121.0 ave      510121 max      510121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510121
Ave neighs/atom = 127.53025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.752762826165, Press = 0.063852257597056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17426.066   -17426.066   -17590.044   -17590.044    317.22562    317.22562    44322.016    44322.016   -100.40098   -100.40098 
   28000   -17429.941   -17429.941   -17592.813   -17592.813     315.0884     315.0884    44312.833    44312.833   -26.566449   -26.566449 
Loop time of 178.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.621 hours/ns, 5.598 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    | 177.59     | 177.59     | 177.59     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2385     | 0.2385     | 0.2385     |   0.0 |  0.13
Output  | 0.00027906 | 0.00027906 | 0.00027906 |   0.0 |  0.00
Modify  | 0.7011     | 0.7011     | 0.7011     |   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:        10166.0 ave       10166 max       10166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509918.0 ave      509918 max      509918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509918
Ave neighs/atom = 127.47950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.800192724369, Press = 0.451300499383616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17429.941   -17429.941   -17592.813   -17592.813     315.0884     315.0884    44312.833    44312.833   -26.566449   -26.566449 
   29000   -17430.689   -17430.689   -17594.702   -17594.702    317.29373    317.29373    44303.599    44303.599    149.91291    149.91291 
Loop time of 185.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.409 hours/ns, 5.403 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        | 184        | 184        |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24579    | 0.24579    | 0.24579    |   0.0 |  0.13
Output  | 0.00017631 | 0.00017631 | 0.00017631 |   0.0 |  0.00
Modify  | 0.7163     | 0.7163     | 0.7163     |   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:        10329.0 ave       10329 max       10329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509271.0 ave      509271 max      509271 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509271
Ave neighs/atom = 127.31775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.897367995918, Press = 0.771636266541729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17430.689   -17430.689   -17594.702   -17594.702    317.29373    317.29373    44303.599    44303.599    149.91291    149.91291 
   30000   -17431.197   -17431.197   -17592.888   -17592.888     312.8022     312.8022    44272.017    44272.017    1638.0547    1638.0547 
Loop time of 188.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.245 hours/ns, 5.317 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    | 187.01     | 187.01     | 187.01     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24556    | 0.24556    | 0.24556    |   0.0 |  0.13
Output  | 0.00017592 | 0.00017592 | 0.00017592 |   0.0 |  0.00
Modify  | 0.72344    | 0.72344    | 0.72344    |   0.0 |  0.38
Other   |            | 0.1067     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10238.0 ave       10238 max       10238 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509193.0 ave      509193 max      509193 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509193
Ave neighs/atom = 127.29825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.914247864253, Press = 0.527229589787545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17431.197   -17431.197   -17592.888   -17592.888     312.8022     312.8022    44272.017    44272.017    1638.0547    1638.0547 
   31000   -17429.872   -17429.872   -17592.055   -17592.055    313.75407    313.75407    44254.979    44254.979    2402.6059    2402.6059 
Loop time of 180.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.077 hours/ns, 5.547 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    | 179.22     | 179.22     | 179.22     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24482    | 0.24482    | 0.24482    |   0.0 |  0.14
Output  | 0.00017648 | 0.00017648 | 0.00017648 |   0.0 |  0.00
Modify  | 0.7063     | 0.7063     | 0.7063     |   0.0 |  0.39
Other   |            | 0.107      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10369.0 ave       10369 max       10369 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510277.0 ave      510277 max      510277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510277
Ave neighs/atom = 127.56925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890980652986, Press = -0.450635538431657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17429.872   -17429.872   -17592.055   -17592.055    313.75407    313.75407    44254.979    44254.979    2402.6059    2402.6059 
   32000   -17435.162   -17435.162   -17595.009   -17595.009    309.23574    309.23574    44266.413    44266.413    1562.5805    1562.5805 
Loop time of 170.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.312 hours/ns, 5.871 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    | 169.29     | 169.29     | 169.29     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23773    | 0.23773    | 0.23773    |   0.0 |  0.14
Output  | 0.00017607 | 0.00017607 | 0.00017607 |   0.0 |  0.00
Modify  | 0.68392    | 0.68392    | 0.68392    |   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:        10313.0 ave       10313 max       10313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510776.0 ave      510776 max      510776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510776
Ave neighs/atom = 127.69400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.863262475546, Press = -1.39059135107637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17435.162   -17435.162   -17595.009   -17595.009    309.23574    309.23574    44266.413    44266.413    1562.5805    1562.5805 
   33000   -17425.834   -17425.834   -17587.578   -17587.578     312.9048     312.9048     44320.46     44320.46    314.79894    314.79894 
Loop time of 175.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.859 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    | 174.84     | 174.84     | 174.84     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24361    | 0.24361    | 0.24361    |   0.0 |  0.14
Output  | 0.00017328 | 0.00017328 | 0.00017328 |   0.0 |  0.00
Modify  | 0.69869    | 0.69869    | 0.69869    |   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:        10347.0 ave       10347 max       10347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510317.0 ave      510317 max      510317 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510317
Ave neighs/atom = 127.57925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.901642754196, Press = -1.00036604343932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17425.834   -17425.834   -17587.578   -17587.578     312.9048     312.9048     44320.46     44320.46    314.79894    314.79894 
   34000    -17433.22    -17433.22    -17596.31    -17596.31    315.50703    315.50703    44308.631    44308.631   -196.52578   -196.52578 
Loop time of 178.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.506 hours/ns, 5.611 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    | 177.17     | 177.17     | 177.17     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24178    | 0.24178    | 0.24178    |   0.0 |  0.14
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.70422    | 0.70422    | 0.70422    |   0.0 |  0.40
Other   |            | 0.1066     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10293.0 ave       10293 max       10293 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509918.0 ave      509918 max      509918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509918
Ave neighs/atom = 127.47950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966990632269, Press = -0.620401885906444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -17433.22    -17433.22    -17596.31    -17596.31    315.50703    315.50703    44308.631    44308.631   -196.52578   -196.52578 
   35000   -17429.803   -17429.803   -17592.885   -17592.885     315.4936     315.4936    44326.321    44326.321   -573.36413   -573.36413 
Loop time of 181.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.355 hours/ns, 5.516 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    | 180.22     | 180.22     | 180.22     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24319    | 0.24319    | 0.24319    |   0.0 |  0.13
Output  | 0.00028112 | 0.00028112 | 0.00028112 |   0.0 |  0.00
Modify  | 0.70659    | 0.70659    | 0.70659    |   0.0 |  0.39
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:        10272.0 ave       10272 max       10272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509284.0 ave      509284 max      509284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509284
Ave neighs/atom = 127.32100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
44309.2829660745

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0