# 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 = 0.008 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-XXXXXXyTO8Fb/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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_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   -17587.791   -17587.791       -17760       -17760       333.15       333.15    43763.039    43763.039     4203.097     4203.097 
    1000   -17399.196   -17399.196    -17581.42    -17581.42    352.52457    352.52457    44396.451    44396.451   -1551.8245   -1551.8245 
Loop time of 212.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.989 hours/ns, 4.709 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    | 211.07     | 211.07     | 211.07     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29964    | 0.29964    | 0.29964    |   0.0 |  0.14
Output  | 0.00026448 | 0.00026448 | 0.00026448 |   0.0 |  0.00
Modify  | 0.86404    | 0.86404    | 0.86404    |   0.0 |  0.41
Other   |            | 0.1233     |            |       |  0.06

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

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17399.196   -17399.196    -17581.42    -17581.42    352.52457    352.52457    44396.451    44396.451   -1551.8245   -1551.8245 
    2000    -17414.57    -17414.57   -17580.765   -17580.765    321.51675    321.51675    44345.411    44345.411    133.14688    133.14688 
Loop time of 189.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.647 hours/ns, 5.276 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    | 188.49     | 188.49     | 188.49     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24075    | 0.24075    | 0.24075    |   0.0 |  0.13
Output  | 0.00021693 | 0.00021693 | 0.00021693 |   0.0 |  0.00
Modify  | 0.68786    | 0.68786    | 0.68786    |   0.0 |  0.36
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:        10217.0 ave       10217 max       10217 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508938.0 ave      508938 max      508938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508938
Ave neighs/atom = 127.23450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17414.57    -17414.57   -17580.765   -17580.765    321.51675    321.51675    44345.411    44345.411    133.14688    133.14688 
    3000   -17409.624   -17409.624   -17579.078   -17579.078    327.81907    327.81907    44334.157    44334.157    866.23786    866.23786 
Loop time of 195.617 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.338 hours/ns, 5.112 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    | 194.56     | 194.56     | 194.56     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2472     | 0.2472     | 0.2472     |   0.0 |  0.13
Output  | 0.00021645 | 0.00021645 | 0.00021645 |   0.0 |  0.00
Modify  | 0.70596    | 0.70596    | 0.70596    |   0.0 |  0.36
Other   |            | 0.1072     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10221.0 ave       10221 max       10221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509957.0 ave      509957 max      509957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509957
Ave neighs/atom = 127.48925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17409.624   -17409.624   -17579.078   -17579.078    327.81907    327.81907    44334.157    44334.157    866.23786    866.23786 
    4000   -17410.953   -17410.953   -17582.784   -17582.784    332.41949    332.41949    44370.689    44370.689   -889.12191   -889.12191 
Loop time of 195.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.284 hours/ns, 5.117 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    | 194.36     | 194.36     | 194.36     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24944    | 0.24944    | 0.24944    |   0.0 |  0.13
Output  | 0.00024262 | 0.00024262 | 0.00024262 |   0.0 |  0.00
Modify  | 0.70423    | 0.70423    | 0.70423    |   0.0 |  0.36
Other   |            | 0.1071     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10262.0 ave       10262 max       10262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510381.0 ave      510381 max      510381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510381
Ave neighs/atom = 127.59525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17410.953   -17410.953   -17582.784   -17582.784    332.41949    332.41949    44370.689    44370.689   -889.12191   -889.12191 
    5000   -17411.571   -17411.571   -17581.608   -17581.608      328.948      328.948    44354.868    44354.868   -251.44088   -251.44088 
Loop time of 195.788 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.385 hours/ns, 5.108 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    | 194.72     | 194.72     | 194.72     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25007    | 0.25007    | 0.25007    |   0.0 |  0.13
Output  | 0.00022804 | 0.00022804 | 0.00022804 |   0.0 |  0.00
Modify  | 0.71333    | 0.71333    | 0.71333    |   0.0 |  0.36
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:        10201.0 ave       10201 max       10201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509256.0 ave      509256 max      509256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509256
Ave neighs/atom = 127.31400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 335.188030207717, Press = 742.494606978727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17411.571   -17411.571   -17581.608   -17581.608      328.948      328.948    44354.868    44354.868   -251.44088   -251.44088 
    6000   -17408.753   -17408.753   -17584.006   -17584.006    339.03791    339.03791    44289.777    44289.777    2296.5315    2296.5315 
Loop time of 193.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.731 hours/ns, 5.170 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    | 192.34     | 192.34     | 192.34     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25192    | 0.25192    | 0.25192    |   0.0 |  0.13
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.73558    | 0.73558    | 0.73558    |   0.0 |  0.38
Other   |            | 0.1078     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10341.0 ave       10341 max       10341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509491.0 ave      509491 max      509491 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509491
Ave neighs/atom = 127.37275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.605437099657, Press = 40.8857739197219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17408.753   -17408.753   -17584.006   -17584.006    339.03791    339.03791    44289.777    44289.777    2296.5315    2296.5315 
    7000   -17413.521   -17413.521   -17581.428   -17581.428    324.82878    324.82878    44373.105    44373.105   -1110.3457   -1110.3457 
Loop time of 193.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.446 ns/day, 53.810 hours/ns, 5.162 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    | 192.64     | 192.64     | 192.64     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24591    | 0.24591    | 0.24591    |   0.0 |  0.13
Output  | 0.00018411 | 0.00018411 | 0.00018411 |   0.0 |  0.00
Modify  | 0.72313    | 0.72313    | 0.72313    |   0.0 |  0.37
Other   |            | 0.1064     |            |       |  0.05

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:        511002.0 ave      511002 max      511002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 511002
Ave neighs/atom = 127.75050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.116721477914, Press = -13.6114485099646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17413.521   -17413.521   -17581.428   -17581.428    324.82878    324.82878    44373.105    44373.105   -1110.3457   -1110.3457 
    8000   -17409.578   -17409.578   -17582.091   -17582.091    333.73727    333.73727    44362.162    44362.162   -666.41988   -666.41988 
Loop time of 192.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.611 hours/ns, 5.181 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    | 191.91     | 191.91     | 191.91     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24877    | 0.24877    | 0.24877    |   0.0 |  0.13
Output  | 0.00018246 | 0.00018246 | 0.00018246 |   0.0 |  0.00
Modify  | 0.7281     | 0.7281     | 0.7281     |   0.0 |  0.38
Other   |            | 0.1076     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10251.0 ave       10251 max       10251 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509649.0 ave      509649 max      509649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509649
Ave neighs/atom = 127.41225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.855962518151, Press = 29.790045640591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17409.578   -17409.578   -17582.091   -17582.091    333.73727    333.73727    44362.162    44362.162   -666.41988   -666.41988 
    9000   -17411.757   -17411.757   -17583.882   -17583.882    332.98593    332.98593    44306.778    44306.778    1497.7444    1497.7444 
Loop time of 195.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.167 hours/ns, 5.128 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    | 193.91     | 193.91     | 193.91     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24578    | 0.24578    | 0.24578    |   0.0 |  0.13
Output  | 0.00018855 | 0.00018855 | 0.00018855 |   0.0 |  0.00
Modify  | 0.73381    | 0.73381    | 0.73381    |   0.0 |  0.38
Other   |            | 0.1075     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10155.0 ave       10155 max       10155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510106.0 ave      510106 max      510106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510106
Ave neighs/atom = 127.52650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.559170197121, Press = 11.5956231299274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17411.757   -17411.757   -17583.882   -17583.882    332.98593    332.98593    44306.778    44306.778    1497.7444    1497.7444 
   10000   -17408.834   -17408.834    -17579.42    -17579.42    330.00866    330.00866    44347.491    44347.491    253.35955    253.35955 
Loop time of 188.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.279 hours/ns, 5.313 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    | 187.13     | 187.13     | 187.13     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24671    | 0.24671    | 0.24671    |   0.0 |  0.13
Output  | 0.00022938 | 0.00022938 | 0.00022938 |   0.0 |  0.00
Modify  | 0.71809    | 0.71809    | 0.71809    |   0.0 |  0.38
Other   |            | 0.1069     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10320.0 ave       10320 max       10320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510854.0 ave      510854 max      510854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510854
Ave neighs/atom = 127.71350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.585016057275, Press = 4.55008939925027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17408.834   -17408.834    -17579.42    -17579.42    330.00866    330.00866    44347.491    44347.491    253.35955    253.35955 
   11000    -17411.04    -17411.04    -17582.06    -17582.06    330.85022    330.85022    44346.505    44346.505   -39.016257   -39.016257 
Loop time of 183.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.078 hours/ns, 5.438 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    | 182.83     | 182.83     | 182.83     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23888    | 0.23888    | 0.23888    |   0.0 |  0.13
Output  | 0.00017936 | 0.00017936 | 0.00017936 |   0.0 |  0.00
Modify  | 0.70577    | 0.70577    | 0.70577    |   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:        10090.0 ave       10090 max       10090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510383.0 ave      510383 max      510383 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510383
Ave neighs/atom = 127.59575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.934386642005, Press = 6.93224407316259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17411.04    -17411.04    -17582.06    -17582.06    330.85022    330.85022    44346.505    44346.505   -39.016257   -39.016257 
   12000   -17403.401   -17403.401   -17582.034   -17582.034    345.57764    345.57764     44343.57     44343.57    321.94235    321.94235 
Loop time of 185.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.419 hours/ns, 5.402 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    | 184.05     | 184.05     | 184.05     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24238    | 0.24238    | 0.24238    |   0.0 |  0.13
Output  | 0.00017714 | 0.00017714 | 0.00017714 |   0.0 |  0.00
Modify  | 0.7078     | 0.7078     | 0.7078     |   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:        10221.0 ave       10221 max       10221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510008.0 ave      510008 max      510008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510008
Ave neighs/atom = 127.50200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.142848380647, Press = 8.43106470895624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17403.401   -17403.401   -17582.034   -17582.034    345.57764    345.57764     44343.57     44343.57    321.94235    321.94235 
   13000    -17413.17    -17413.17   -17584.012   -17584.012    330.50431    330.50431     44321.64     44321.64      831.544      831.544 
Loop time of 200.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.739 hours/ns, 4.984 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    | 199.56     | 199.56     | 199.56     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2518     | 0.2518     | 0.2518     |   0.0 |  0.13
Output  | 0.00017828 | 0.00017828 | 0.00017828 |   0.0 |  0.00
Modify  | 0.74255    | 0.74255    | 0.74255    |   0.0 |  0.37
Other   |            | 0.1065     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10163.0 ave       10163 max       10163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510064.0 ave      510064 max      510064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510064
Ave neighs/atom = 127.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.284906129241, Press = -3.19288356881466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17413.17    -17413.17   -17584.012   -17584.012    330.50431    330.50431     44321.64     44321.64      831.544      831.544 
   14000   -17410.206   -17410.206   -17583.805   -17583.805    335.83765    335.83765    44405.731    44405.731   -2472.1879   -2472.1879 
Loop time of 191.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.225 hours/ns, 5.219 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    | 190.54     | 190.54     | 190.54     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2459     | 0.2459     | 0.2459     |   0.0 |  0.13
Output  | 0.0001765  | 0.0001765  | 0.0001765  |   0.0 |  0.00
Modify  | 0.72054    | 0.72054    | 0.72054    |   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:        10233.0 ave       10233 max       10233 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510127.0 ave      510127 max      510127 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510127
Ave neighs/atom = 127.53175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.076388182995, Press = 6.07479037832501
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   -17410.206   -17410.206   -17583.805   -17583.805    335.83765    335.83765    44405.731    44405.731   -2472.1879   -2472.1879 
   15000   -17414.404   -17414.404    -17586.72    -17586.72    333.35581    333.35581    44304.158    44304.158     1238.907     1238.907 
Loop time of 196.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.501 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    | 0.24745    | 0.24745    | 0.24745    |   0.0 |  0.13
Output  | 0.00022057 | 0.00022057 | 0.00022057 |   0.0 |  0.00
Modify  | 0.73234    | 0.73234    | 0.73234    |   0.0 |  0.37
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:        10162.0 ave       10162 max       10162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508594.0 ave      508594 max      508594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508594
Ave neighs/atom = 127.14850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.032855389801, Press = 8.40125465021051
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   -17414.404   -17414.404    -17586.72    -17586.72    333.35581    333.35581    44304.158    44304.158     1238.907     1238.907 
   16000   -17407.718   -17407.718   -17582.623   -17582.623    338.36724    338.36724    44342.774    44342.774    205.90734    205.90734 
Loop time of 192.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.449 hours/ns, 5.197 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    | 191.33     | 191.33     | 191.33     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24959    | 0.24959    | 0.24959    |   0.0 |  0.13
Output  | 0.00017568 | 0.00017568 | 0.00017568 |   0.0 |  0.00
Modify  | 0.72752    | 0.72752    | 0.72752    |   0.0 |  0.38
Other   |            | 0.1075     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10258.0 ave       10258 max       10258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510211.0 ave      510211 max      510211 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510211
Ave neighs/atom = 127.55275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011648490969, Press = 2.22646142406494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17407.718   -17407.718   -17582.623   -17582.623    338.36724    338.36724    44342.774    44342.774    205.90734    205.90734 
   17000   -17413.795   -17413.795   -17583.912   -17583.912     329.1014     329.1014    44351.744    44351.744   -427.14956   -427.14956 
Loop time of 190.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.824 hours/ns, 5.259 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    | 189.08     | 189.08     | 189.08     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24632    | 0.24632    | 0.24632    |   0.0 |  0.13
Output  | 0.00017988 | 0.00017988 | 0.00017988 |   0.0 |  0.00
Modify  | 0.72943    | 0.72943    | 0.72943    |   0.0 |  0.38
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:        10211.0 ave       10211 max       10211 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510110.0 ave      510110 max      510110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510110
Ave neighs/atom = 127.52750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.053211560587, Press = 2.76537350607162
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   -17413.795   -17413.795   -17583.912   -17583.912     329.1014     329.1014    44351.744    44351.744   -427.14956   -427.14956 
   18000   -17410.632   -17410.632     -17586.2     -17586.2    339.64781    339.64781    44354.601    44354.601   -661.12613   -661.12613 
Loop time of 198.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.269 hours/ns, 5.026 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.88     | 197.88     | 197.88     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24834    | 0.24834    | 0.24834    |   0.0 |  0.12
Output  | 0.00018453 | 0.00018453 | 0.00018453 |   0.0 |  0.00
Modify  | 0.7373     | 0.7373     | 0.7373     |   0.0 |  0.37
Other   |            | 0.1072     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10107.0 ave       10107 max       10107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509563.0 ave      509563 max      509563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509563
Ave neighs/atom = 127.39075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.083651797276, Press = 3.879943427779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17410.632   -17410.632     -17586.2     -17586.2    339.64781    339.64781    44354.601    44354.601   -661.12613   -661.12613 
   19000   -17407.311   -17407.311   -17581.336   -17581.336    336.66454    336.66454    44342.513    44342.513    434.75747    434.75747 
Loop time of 188.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.423 hours/ns, 5.299 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    | 187.66     | 187.66     | 187.66     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24512    | 0.24512    | 0.24512    |   0.0 |  0.13
Output  | 0.00022332 | 0.00022332 | 0.00022332 |   0.0 |  0.00
Modify  | 0.70814    | 0.70814    | 0.70814    |   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:        10313.0 ave       10313 max       10313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509550.0 ave      509550 max      509550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509550
Ave neighs/atom = 127.38750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.042364997532, Press = 3.91583764402105
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   -17407.311   -17407.311   -17581.336   -17581.336    336.66454    336.66454    44342.513    44342.513    434.75747    434.75747 
   20000   -17407.647   -17407.647    -17578.21    -17578.21    329.96649    329.96649    44331.374    44331.374    1091.1162    1091.1162 
Loop time of 196.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.576 hours/ns, 5.090 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    | 195.39     | 195.39     | 195.39     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24865    | 0.24865    | 0.24865    |   0.0 |  0.13
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.73205    | 0.73205    | 0.73205    |   0.0 |  0.37
Other   |            | 0.1071     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10226.0 ave       10226 max       10226 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509947.0 ave      509947 max      509947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509947
Ave neighs/atom = 127.48675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.026780742296, Press = 0.819096831654483
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   -17407.647   -17407.647    -17578.21    -17578.21    329.96649    329.96649    44331.374    44331.374    1091.1162    1091.1162 
   21000   -17409.501   -17409.501   -17582.304   -17582.304    334.29916    334.29916    44386.456    44386.456   -1565.7628   -1565.7628 
Loop time of 187.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.128 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    | 186.6      | 186.6      | 186.6      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24547    | 0.24547    | 0.24547    |   0.0 |  0.13
Output  | 0.00017841 | 0.00017841 | 0.00017841 |   0.0 |  0.00
Modify  | 0.70978    | 0.70978    | 0.70978    |   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:        10344.0 ave       10344 max       10344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510562.0 ave      510562 max      510562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510562
Ave neighs/atom = 127.64050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.909718397519, Press = 1.17591581421902
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   -17409.501   -17409.501   -17582.304   -17582.304    334.29916    334.29916    44386.456    44386.456   -1565.7628   -1565.7628 
   22000   -17412.159   -17412.159   -17585.434   -17585.434    335.21197    335.21197    44317.059    44317.059    949.26349    949.26349 
Loop time of 183.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.037 hours/ns, 5.443 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    | 182.69     | 182.69     | 182.69     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23904    | 0.23904    | 0.23904    |   0.0 |  0.13
Output  | 0.00022968 | 0.00022968 | 0.00022968 |   0.0 |  0.00
Modify  | 0.70363    | 0.70363    | 0.70363    |   0.0 |  0.38
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:        10098.0 ave       10098 max       10098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509782.0 ave      509782 max      509782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509782
Ave neighs/atom = 127.44550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.804877411761, Press = 5.08170741922028
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   -17412.159   -17412.159   -17585.434   -17585.434    335.21197    335.21197    44317.059    44317.059    949.26349    949.26349 
   23000   -17413.781   -17413.781   -17584.585   -17584.585    330.43183    330.43183    44298.288    44298.288    1763.0075    1763.0075 
Loop time of 184.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.249 hours/ns, 5.420 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    | 183.43     | 183.43     | 183.43     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24341    | 0.24341    | 0.24341    |   0.0 |  0.13
Output  | 0.00018009 | 0.00018009 | 0.00018009 |   0.0 |  0.00
Modify  | 0.71298    | 0.71298    | 0.71298    |   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:        10344.0 ave       10344 max       10344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510267.0 ave      510267 max      510267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510267
Ave neighs/atom = 127.56675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.783394383277, Press = -1.01113018712477
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   -17413.781   -17413.781   -17584.585   -17584.585    330.43183    330.43183    44298.288    44298.288    1763.0075    1763.0075 
   24000   -17407.995   -17407.995    -17581.09    -17581.09    334.86303    334.86303    44384.484    44384.484   -1422.7939   -1422.7939 
Loop time of 184.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.244 hours/ns, 5.421 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    | 183.42     | 183.42     | 183.42     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24302    | 0.24302    | 0.24302    |   0.0 |  0.13
Output  | 0.00049396 | 0.00049396 | 0.00049396 |   0.0 |  0.00
Modify  | 0.71045    | 0.71045    | 0.71045    |   0.0 |  0.39
Other   |            | 0.1069     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10222.0 ave       10222 max       10222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510602.0 ave      510602 max      510602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510602
Ave neighs/atom = 127.65050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.78707368886, Press = 0.952076353529011
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   -17407.995   -17407.995    -17581.09    -17581.09    334.86303    334.86303    44384.484    44384.484   -1422.7939   -1422.7939 
   25000   -17411.115   -17411.115   -17581.329   -17581.329    329.29086    329.29086     44348.65     44348.65    75.924671    75.924671 
Loop time of 188.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.489 hours/ns, 5.292 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.89     | 187.89     | 187.89     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24424    | 0.24424    | 0.24424    |   0.0 |  0.13
Output  | 0.00017568 | 0.00017568 | 0.00017568 |   0.0 |  0.00
Modify  | 0.71666    | 0.71666    | 0.71666    |   0.0 |  0.38
Other   |            | 0.1071     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10260.0 ave       10260 max       10260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509521.0 ave      509521 max      509521 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509521
Ave neighs/atom = 127.38025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.825247354607, Press = 3.00533240138806
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   -17411.115   -17411.115   -17581.329   -17581.329    329.29086    329.29086     44348.65     44348.65    75.924671    75.924671 
   26000   -17408.706   -17408.706   -17580.748   -17580.748    332.82622    332.82622     44324.98     44324.98    1150.9122    1150.9122 
Loop time of 177.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.378 hours/ns, 5.626 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    | 176.71     | 176.71     | 176.71     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24083    | 0.24083    | 0.24083    |   0.0 |  0.14
Output  | 0.00017515 | 0.00017515 | 0.00017515 |   0.0 |  0.00
Modify  | 0.7035     | 0.7035     | 0.7035     |   0.0 |  0.40
Other   |            | 0.1071     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10214.0 ave       10214 max       10214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509796.0 ave      509796 max      509796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509796
Ave neighs/atom = 127.44900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.785241543186, Press = 1.48339042176854
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   -17408.706   -17408.706   -17580.748   -17580.748    332.82622    332.82622     44324.98     44324.98    1150.9122    1150.9122 
   27000   -17408.284   -17408.284   -17580.957   -17580.957    334.04637    334.04637    44373.171    44373.171   -852.52217   -852.52217 
Loop time of 184.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.373 hours/ns, 5.407 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    | 183.88     | 183.88     | 183.88     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24293    | 0.24293    | 0.24293    |   0.0 |  0.13
Output  | 0.00017168 | 0.00017168 | 0.00017168 |   0.0 |  0.00
Modify  | 0.71109    | 0.71109    | 0.71109    |   0.0 |  0.38
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:        10203.0 ave       10203 max       10203 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 = 332.767887423436, Press = -0.477190583653469
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   -17408.284   -17408.284   -17580.957   -17580.957    334.04637    334.04637    44373.171    44373.171   -852.52217   -852.52217 
   28000    -17409.64    -17409.64   -17581.468   -17581.468    332.41326    332.41326    44382.303    44382.303   -1340.6936   -1340.6936 
Loop time of 179.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.984 hours/ns, 5.557 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    | 178.89     | 178.89     | 178.89     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23963    | 0.23963    | 0.23963    |   0.0 |  0.13
Output  | 0.00017766 | 0.00017766 | 0.00017766 |   0.0 |  0.00
Modify  | 0.70467    | 0.70467    | 0.70467    |   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:        10088.0 ave       10088 max       10088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509533.0 ave      509533 max      509533 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509533
Ave neighs/atom = 127.38325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.780828440356, Press = 4.48980502134641
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    -17409.64    -17409.64   -17581.468   -17581.468    332.41326    332.41326    44382.303    44382.303   -1340.6936   -1340.6936 
   29000   -17406.052   -17406.052   -17580.842   -17580.842    338.14167    338.14167    44272.789    44272.789    3260.3975    3260.3975 
Loop time of 189.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.543 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    | 0.24146    | 0.24146    | 0.24146    |   0.0 |  0.13
Output  | 0.00017838 | 0.00017838 | 0.00017838 |   0.0 |  0.00
Modify  | 0.71135    | 0.71135    | 0.71135    |   0.0 |  0.38
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:        10123.0 ave       10123 max       10123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509697.0 ave      509697 max      509697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509697
Ave neighs/atom = 127.42425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.901058401441, Press = 2.18418781308498
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   -17406.052   -17406.052   -17580.842   -17580.842    338.14167    338.14167    44272.789    44272.789    3260.3975    3260.3975 
   30000   -17412.385   -17412.385   -17583.897   -17583.897     331.8021     331.8021    44353.184    44353.184   -377.90766   -377.90766 
Loop time of 191.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.137 hours/ns, 5.228 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    | 190.23     | 190.23     | 190.23     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24405    | 0.24405    | 0.24405    |   0.0 |  0.13
Output  | 0.00017771 | 0.00017771 | 0.00017771 |   0.0 |  0.00
Modify  | 0.70966    | 0.70966    | 0.70966    |   0.0 |  0.37
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:        10251.0 ave       10251 max       10251 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        512024.0 ave      512024 max      512024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 512024
Ave neighs/atom = 128.00600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44346.4427990172

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0