# 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 3.8900000602006912*${_u_distance}
variable latticeconst_converted equal 3.8900000602006912*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89000006020069
Lattice spacing in x,y,z = 3.8900001 3.8900001 3.8900001
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 (38.900001 38.900001 38.900001)
  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 (38.900001 38.900001 38.900001)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== 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-XXXXXXJjKU4C/NiPd.adp.txt Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8717328886    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*1*${_u_distance})
variable      V0_metal equal 58863.8717328886/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8717328886*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8717328886 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 = 9 9 9
  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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15387.791   -15387.791       -15560       -15560       333.15       333.15    58863.872    58863.872    3124.7906    3124.7906 
    1000   -15207.845   -15207.845   -15386.297   -15386.297    345.22616    345.22616     59696.51     59696.51   -621.74965   -621.74965 
Loop time of 135.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.734 hours/ns, 7.361 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    | 134.65     | 134.65     | 134.65     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22993    | 0.22993    | 0.22993    |   0.0 |  0.17
Output  | 0.00041881 | 0.00041881 | 0.00041881 |   0.0 |  0.00
Modify  | 0.84237    | 0.84237    | 0.84237    |   0.0 |  0.62
Other   |            | 0.1193     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15207.845   -15207.845   -15386.297   -15386.297    345.22616    345.22616     59696.51     59696.51   -621.74965   -621.74965 
    2000   -15219.126   -15219.126   -15387.615   -15387.615    325.95251    325.95251     59709.68     59709.68   -1237.6919   -1237.6919 
Loop time of 132.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.853 hours/ns, 7.537 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    | 131.63     | 131.63     | 131.63     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20779    | 0.20779    | 0.20779    |   0.0 |  0.16
Output  | 0.00021264 | 0.00021264 | 0.00021264 |   0.0 |  0.00
Modify  | 0.72828    | 0.72828    | 0.72828    |   0.0 |  0.55
Other   |            | 0.1055     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396437.0 ave      396437 max      396437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396437
Ave neighs/atom = 99.109250
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15219.126   -15219.126   -15387.615   -15387.615    325.95251    325.95251     59709.68     59709.68   -1237.6919   -1237.6919 
    3000   -15215.585   -15215.585   -15388.129   -15388.129    333.79893    333.79893    59701.604    59701.604   -893.40474   -893.40474 
Loop time of 131.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.458 hours/ns, 7.619 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    | 130.23     | 130.23     | 130.23     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20534    | 0.20534    | 0.20534    |   0.0 |  0.16
Output  | 0.00022188 | 0.00022188 | 0.00022188 |   0.0 |  0.00
Modify  | 0.7098     | 0.7098     | 0.7098     |   0.0 |  0.54
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396774.0 ave      396774 max      396774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396774
Ave neighs/atom = 99.193500
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15215.585   -15215.585   -15388.129   -15388.129    333.79893    333.79893    59701.604    59701.604   -893.40474   -893.40474 
    4000   -15215.186   -15215.186   -15389.897   -15389.897    337.99047    337.99047     59675.71     59675.71   -305.04112   -305.04112 
Loop time of 128.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.706 hours/ns, 7.779 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    | 127.54     | 127.54     | 127.54     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20435    | 0.20435    | 0.20435    |   0.0 |  0.16
Output  | 0.00022322 | 0.00022322 | 0.00022322 |   0.0 |  0.00
Modify  | 0.69231    | 0.69231    | 0.69231    |   0.0 |  0.54
Other   |            | 0.1025     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396852.0 ave      396852 max      396852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396852
Ave neighs/atom = 99.213000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15215.186   -15215.186   -15389.897   -15389.897    337.99047    337.99047     59675.71     59675.71   -305.04112   -305.04112 
    5000    -15216.91    -15216.91   -15389.728   -15389.728    334.32803    334.32803    59657.556    59657.556    409.28388    409.28388 
Loop time of 129.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.863 hours/ns, 7.746 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    | 128.1      | 128.1      | 128.1      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20339    | 0.20339    | 0.20339    |   0.0 |  0.16
Output  | 0.00022935 | 0.00022935 | 0.00022935 |   0.0 |  0.00
Modify  | 0.7015     | 0.7015     | 0.7015     |   0.0 |  0.54
Other   |            | 0.1022     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396888.0 ave      396888 max      396888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396888
Ave neighs/atom = 99.222000
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 = 334.87367267198, Press = -365.03541341268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -15216.91    -15216.91   -15389.728   -15389.728    334.32803    334.32803    59657.556    59657.556    409.28388    409.28388 
    6000   -15213.982   -15213.982   -15387.514   -15387.514     335.7093     335.7093    59666.613    59666.613     379.5715     379.5715 
Loop time of 127.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.514 hours/ns, 7.822 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    | 126.82     | 126.82     | 126.82     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.16
Output  | 0.00017641 | 0.00017641 | 0.00017641 |   0.0 |  0.00
Modify  | 0.72459    | 0.72459    | 0.72459    |   0.0 |  0.57
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397016.0 ave      397016 max      397016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397016
Ave neighs/atom = 99.254000
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 = 332.625659702812, Press = 6.38018224374566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15213.982   -15213.982   -15387.514   -15387.514     335.7093     335.7093    59666.613    59666.613     379.5715     379.5715 
    7000   -15218.983   -15218.983   -15389.765   -15389.765    330.38865    330.38865    59656.501    59656.501    350.71647    350.71647 
Loop time of 134.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.233 hours/ns, 7.461 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    | 132.99     | 132.99     | 132.99     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20726    | 0.20726    | 0.20726    |   0.0 |  0.15
Output  | 0.00017641 | 0.00017641 | 0.00017641 |   0.0 |  0.00
Modify  | 0.73414    | 0.73414    | 0.73414    |   0.0 |  0.55
Other   |            | 0.1024     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396811.0 ave      396811 max      396811 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396811
Ave neighs/atom = 99.202750
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 = 333.060758837084, Press = 4.81824982127757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15218.983   -15218.983   -15389.765   -15389.765    330.38865    330.38865    59656.501    59656.501    350.71647    350.71647 
    8000   -15213.682   -15213.682   -15387.263   -15387.263      335.804      335.804    59694.246    59694.246   -442.71582   -442.71582 
Loop time of 131.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.535 hours/ns, 7.603 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    | 130.48     | 130.48     | 130.48     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20753    | 0.20753    | 0.20753    |   0.0 |  0.16
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.73555    | 0.73555    | 0.73555    |   0.0 |  0.56
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397073.0 ave      397073 max      397073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397073
Ave neighs/atom = 99.268250
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 = 333.018113961994, Press = -4.58685492012065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15213.682   -15213.682   -15387.263   -15387.263      335.804      335.804    59694.246    59694.246   -442.71582   -442.71582 
    9000   -15217.903   -15217.903   -15388.841   -15388.841    330.69048    330.69048    59722.375    59722.375   -1716.9232   -1716.9232 
Loop time of 127.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.317 hours/ns, 7.865 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    | 126.12     | 126.12     | 126.12     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20075    | 0.20075    | 0.20075    |   0.0 |  0.16
Output  | 0.00017442 | 0.00017442 | 0.00017442 |   0.0 |  0.00
Modify  | 0.71743    | 0.71743    | 0.71743    |   0.0 |  0.56
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396895.0 ave      396895 max      396895 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396895
Ave neighs/atom = 99.223750
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 = 332.889641578176, Press = -1.90681286517952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15217.903   -15217.903   -15388.841   -15388.841    330.69048    330.69048    59722.375    59722.375   -1716.9232   -1716.9232 
   10000   -15213.982   -15213.982   -15390.739   -15390.739      341.949      341.949    59730.615    59730.615   -2286.3926   -2286.3926 
Loop time of 130.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.201 hours/ns, 7.673 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    | 129.3      | 129.3      | 129.3      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20352    | 0.20352    | 0.20352    |   0.0 |  0.16
Output  | 0.00017834 | 0.00017834 | 0.00017834 |   0.0 |  0.00
Modify  | 0.71859    | 0.71859    | 0.71859    |   0.0 |  0.55
Other   |            | 0.1021     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396723.0 ave      396723 max      396723 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396723
Ave neighs/atom = 99.180750
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 = 332.513902172182, Press = -3.85714917834734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15213.982   -15213.982   -15390.739   -15390.739      341.949      341.949    59730.615    59730.615   -2286.3926   -2286.3926 
   11000    -15219.87    -15219.87   -15389.887   -15389.887    328.90919    328.90919    59682.655    59682.655   -553.39372   -553.39372 
Loop time of 129.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.886 hours/ns, 7.741 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    | 128.17     | 128.17     | 128.17     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20402    | 0.20402    | 0.20402    |   0.0 |  0.16
Output  | 0.00018514 | 0.00018514 | 0.00018514 |   0.0 |  0.00
Modify  | 0.71698    | 0.71698    | 0.71698    |   0.0 |  0.55
Other   |            | 0.1023     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396761.0 ave      396761 max      396761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396761
Ave neighs/atom = 99.190250
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 = 332.385394633742, Press = -4.2791472579439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -15219.87    -15219.87   -15389.887   -15389.887    328.90919    328.90919    59682.655    59682.655   -553.39372   -553.39372 
   12000   -15215.233   -15215.233    -15385.77    -15385.77    329.91394    329.91394    59745.263    59745.263   -2111.4022   -2111.4022 
Loop time of 126.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.021 hours/ns, 7.932 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    | 125.06     | 125.06     | 125.06     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.16
Output  | 0.00023146 | 0.00023146 | 0.00023146 |   0.0 |  0.00
Modify  | 0.71315    | 0.71315    | 0.71315    |   0.0 |  0.57
Other   |            | 0.103      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396937.0 ave      396937 max      396937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396937
Ave neighs/atom = 99.234250
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 = 332.494806782842, Press = 2.64221095591281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15215.233   -15215.233    -15385.77    -15385.77    329.91394    329.91394    59745.263    59745.263   -2111.4022   -2111.4022 
   13000   -15216.212   -15216.212   -15388.686   -15388.686     333.6626     333.6626    59729.227    59729.227   -1946.5881   -1946.5881 
Loop time of 125.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.779 hours/ns, 7.987 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    | 124.19     | 124.19     | 124.19     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20184    | 0.20184    | 0.20184    |   0.0 |  0.16
Output  | 0.00017699 | 0.00017699 | 0.00017699 |   0.0 |  0.00
Modify  | 0.71307    | 0.71307    | 0.71307    |   0.0 |  0.57
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396602.0 ave      396602 max      396602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396602
Ave neighs/atom = 99.150500
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 = 332.300041112007, Press = -1.43020879372538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15216.212   -15216.212   -15388.686   -15388.686     333.6626     333.6626    59729.227    59729.227   -1946.5881   -1946.5881 
   14000   -15216.442   -15216.442   -15389.383   -15389.383    334.56592    334.56592    59726.357    59726.357   -2000.7325   -2000.7325 
Loop time of 129.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.866 hours/ns, 7.745 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    | 128.08     | 128.08     | 128.08     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20435    | 0.20435    | 0.20435    |   0.0 |  0.16
Output  | 0.00024026 | 0.00024026 | 0.00024026 |   0.0 |  0.00
Modify  | 0.72788    | 0.72788    | 0.72788    |   0.0 |  0.56
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396703.0 ave      396703 max      396703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396703
Ave neighs/atom = 99.175750
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 = 332.463341591014, Press = 0.236643452741648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15216.442   -15216.442   -15389.383   -15389.383    334.56592    334.56592    59726.357    59726.357   -2000.7325   -2000.7325 
   15000   -15212.515   -15212.515   -15387.493   -15387.493    338.50757    338.50757    59645.764    59645.764    1063.2435    1063.2435 
Loop time of 126.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.021 hours/ns, 7.932 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    | 125.06     | 125.06     | 125.06     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20059    | 0.20059    | 0.20059    |   0.0 |  0.16
Output  | 0.00017479 | 0.00017479 | 0.00017479 |   0.0 |  0.00
Modify  | 0.70878    | 0.70878    | 0.70878    |   0.0 |  0.56
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396663.0 ave      396663 max      396663 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396663
Ave neighs/atom = 99.165750
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 = 332.768744652952, Press = 4.56141165485149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15212.515   -15212.515   -15387.493   -15387.493    338.50757    338.50757    59645.764    59645.764    1063.2435    1063.2435 
   16000   -15218.317   -15218.317   -15390.963   -15390.963    333.99478    333.99478    59592.489    59592.489    2362.8646    2362.8646 
Loop time of 121.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.711 ns/day, 33.775 hours/ns, 8.224 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    | 120.58     | 120.58     | 120.58     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20044    | 0.20044    | 0.20044    |   0.0 |  0.16
Output  | 0.00017496 | 0.00017496 | 0.00017496 |   0.0 |  0.00
Modify  | 0.71224    | 0.71224    | 0.71224    |   0.0 |  0.59
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396862.0 ave      396862 max      396862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396862
Ave neighs/atom = 99.215500
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 = 332.829611870844, Press = 1.75730512341281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15218.317   -15218.317   -15390.963   -15390.963    333.99478    333.99478    59592.489    59592.489    2362.8646    2362.8646 
   17000   -15219.915   -15219.915   -15389.398   -15389.398    327.87634    327.87634    59641.401    59641.401    905.68383    905.68383 
Loop time of 128.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.650 hours/ns, 7.792 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    | 127.33     | 127.33     | 127.33     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20212    | 0.20212    | 0.20212    |   0.0 |  0.16
Output  | 0.00017321 | 0.00017321 | 0.00017321 |   0.0 |  0.00
Modify  | 0.70851    | 0.70851    | 0.70851    |   0.0 |  0.55
Other   |            | 0.1021     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397077.0 ave      397077 max      397077 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397077
Ave neighs/atom = 99.269250
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 = 332.784517002652, Press = -1.01498851482541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15219.915   -15219.915   -15389.398   -15389.398    327.87634    327.87634    59641.401    59641.401    905.68383    905.68383 
   18000   -15214.788   -15214.788   -15387.312   -15387.312    333.76011    333.76011    59661.464    59661.464    484.74494    484.74494 
Loop time of 128.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.678 hours/ns, 7.786 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    | 127.43     | 127.43     | 127.43     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20092    | 0.20092    | 0.20092    |   0.0 |  0.16
Output  | 0.00022426 | 0.00022426 | 0.00022426 |   0.0 |  0.00
Modify  | 0.70895    | 0.70895    | 0.70895    |   0.0 |  0.55
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397084.0 ave      397084 max      397084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397084
Ave neighs/atom = 99.271000
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 = 332.810264903156, Press = -3.35150094522543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15214.788   -15214.788   -15387.312   -15387.312    333.76011    333.76011    59661.464    59661.464    484.74494    484.74494 
   19000    -15218.71    -15218.71   -15387.511   -15387.511    326.55668    326.55668    59651.931    59651.931    687.55014    687.55014 
Loop time of 134.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.471 hours/ns, 7.413 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    | 133.84     | 133.84     | 133.84     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20691    | 0.20691    | 0.20691    |   0.0 |  0.15
Output  | 0.00017638 | 0.00017638 | 0.00017638 |   0.0 |  0.00
Modify  | 0.74103    | 0.74103    | 0.74103    |   0.0 |  0.55
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396901.0 ave      396901 max      396901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396901
Ave neighs/atom = 99.225250
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 = 332.857502206098, Press = -0.124959641410805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -15218.71    -15218.71   -15387.511   -15387.511    326.55668    326.55668    59651.931    59651.931    687.55014    687.55014 
   20000   -15213.143   -15213.143   -15386.848   -15386.848    336.04339    336.04339    59658.651    59658.651    758.45321    758.45321 
Loop time of 131.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.494 hours/ns, 7.612 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    | 130.34     | 130.34     | 130.34     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20649    | 0.20649    | 0.20649    |   0.0 |  0.16
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.73252    | 0.73252    | 0.73252    |   0.0 |  0.56
Other   |            | 0.1025     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396905.0 ave      396905 max      396905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396905
Ave neighs/atom = 99.226250
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 = 332.977964306698, Press = -0.63870042203679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15213.143   -15213.143   -15386.848   -15386.848    336.04339    336.04339    59658.651    59658.651    758.45321    758.45321 
   21000   -15214.319   -15214.319   -15386.973   -15386.973    334.01019    334.01019    59642.028    59642.028     1300.368     1300.368 
Loop time of 130.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.126 hours/ns, 7.689 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    | 129.02     | 129.02     | 129.02     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20328    | 0.20328    | 0.20328    |   0.0 |  0.16
Output  | 0.00017751 | 0.00017751 | 0.00017751 |   0.0 |  0.00
Modify  | 0.72271    | 0.72271    | 0.72271    |   0.0 |  0.56
Other   |            | 0.1024     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396941.0 ave      396941 max      396941 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396941
Ave neighs/atom = 99.235250
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 = 333.049016234391, Press = -1.85630925904869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15214.319   -15214.319   -15386.973   -15386.973    334.01019    334.01019    59642.028    59642.028     1300.368     1300.368 
   22000   -15212.458   -15212.458   -15383.914   -15383.914    331.69251    331.69251    59691.986    59691.986   -15.188409   -15.188409 
Loop time of 130.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.375 hours/ns, 7.637 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    | 129.91     | 129.91     | 129.91     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20526    | 0.20526    | 0.20526    |   0.0 |  0.16
Output  | 0.00017976 | 0.00017976 | 0.00017976 |   0.0 |  0.00
Modify  | 0.73048    | 0.73048    | 0.73048    |   0.0 |  0.56
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396994.0 ave      396994 max      396994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396994
Ave neighs/atom = 99.248500
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 = 333.075376761415, Press = -0.253910425926887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15212.458   -15212.458   -15383.914   -15383.914    331.69251    331.69251    59691.986    59691.986   -15.188409   -15.188409 
   23000   -15223.002   -15223.002   -15391.563   -15391.563    326.09225    326.09225    59656.301    59656.301    86.190985    86.190985 
Loop time of 127.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.403 hours/ns, 7.846 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    | 126.43     | 126.43     | 126.43     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20327    | 0.20327    | 0.20327    |   0.0 |  0.16
Output  | 0.00017607 | 0.00017607 | 0.00017607 |   0.0 |  0.00
Modify  | 0.71554    | 0.71554    | 0.71554    |   0.0 |  0.56
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396791.0 ave      396791 max      396791 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396791
Ave neighs/atom = 99.197750
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 = 333.014360681505, Press = 2.3152942070188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15223.002   -15223.002   -15391.563   -15391.563    326.09225    326.09225    59656.301    59656.301    86.190985    86.190985 
   24000   -15213.303   -15213.303   -15389.318   -15389.318    340.51258    340.51258    59727.266    59727.266   -1876.4761   -1876.4761 
Loop time of 122.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.108 hours/ns, 8.144 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    | 121.77     | 121.77     | 121.77     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20155    | 0.20155    | 0.20155    |   0.0 |  0.16
Output  | 0.00047196 | 0.00047196 | 0.00047196 |   0.0 |  0.00
Modify  | 0.71326    | 0.71326    | 0.71326    |   0.0 |  0.58
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396974.0 ave      396974 max      396974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396974
Ave neighs/atom = 99.243500
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 = 332.967746271613, Press = 0.951106744607126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15213.303   -15213.303   -15389.318   -15389.318    340.51258    340.51258    59727.266    59727.266   -1876.4761   -1876.4761 
   25000   -15213.275   -15213.275   -15386.156   -15386.156    334.45055    334.45055    59685.504    59685.504   -58.640237   -58.640237 
Loop time of 123.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.281 hours/ns, 8.103 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    | 122.4      | 122.4      | 122.4      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20025    | 0.20025    | 0.20025    |   0.0 |  0.16
Output  | 0.00017736 | 0.00017736 | 0.00017736 |   0.0 |  0.00
Modify  | 0.70876    | 0.70876    | 0.70876    |   0.0 |  0.57
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396809.0 ave      396809 max      396809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396809
Ave neighs/atom = 99.202250
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 = 332.929109253655, Press = 0.331791657373192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15213.275   -15213.275   -15386.156   -15386.156    334.45055    334.45055    59685.504    59685.504   -58.640237   -58.640237 
   26000   -15216.421   -15216.421   -15387.936   -15387.936    331.80738    331.80738    59681.063    59681.063   -238.84288   -238.84288 
Loop time of 127.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.417 hours/ns, 7.843 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    | 126.48     | 126.48     | 126.48     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20356    | 0.20356    | 0.20356    |   0.0 |  0.16
Output  | 0.00017719 | 0.00017719 | 0.00017719 |   0.0 |  0.00
Modify  | 0.71623    | 0.71623    | 0.71623    |   0.0 |  0.56
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396857.0 ave      396857 max      396857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396857
Ave neighs/atom = 99.214250
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 = 333.03210409544, Press = -0.682555784559437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15216.421   -15216.421   -15387.936   -15387.936    331.80738    331.80738    59681.063    59681.063   -238.84288   -238.84288 
   27000   -15215.412   -15215.412    -15388.59    -15388.59    335.02299    335.02299    59604.911    59604.911    2154.8833    2154.8833 
Loop time of 130.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.302 hours/ns, 7.652 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    | 129.65     | 129.65     | 129.65     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20553    | 0.20553    | 0.20553    |   0.0 |  0.16
Output  | 0.00022056 | 0.00022056 | 0.00022056 |   0.0 |  0.00
Modify  | 0.72301    | 0.72301    | 0.72301    |   0.0 |  0.55
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396871.0 ave      396871 max      396871 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396871
Ave neighs/atom = 99.217750
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 = 333.068635069311, Press = 0.764039391104443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15215.412   -15215.412    -15388.59    -15388.59    335.02299    335.02299    59604.911    59604.911    2154.8833    2154.8833 
   28000   -15217.229   -15217.229   -15390.608   -15390.608     335.4128     335.4128    59630.022    59630.022    1201.7127    1201.7127 
Loop time of 131.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.656 ns/day, 36.590 hours/ns, 7.592 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    | 130.68     | 130.68     | 130.68     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20648    | 0.20648    | 0.20648    |   0.0 |  0.16
Output  | 0.00017739 | 0.00017739 | 0.00017739 |   0.0 |  0.00
Modify  | 0.73225    | 0.73225    | 0.73225    |   0.0 |  0.56
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396997.0 ave      396997 max      396997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396997
Ave neighs/atom = 99.249250
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
59675.0212786016

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0