# 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 = 0.005 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-XXXXXX9WxBPf/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -15408.467   -15408.467       -15560       -15560       293.15       293.15    58863.872    58863.872    2749.6049    2749.6049 
    1000   -15250.415   -15250.415   -15408.113   -15408.113    305.07634    305.07634    59601.245    59601.245   -770.56058   -770.56058 
Loop time of 153.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.716 hours/ns, 6.503 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    | 152.48     | 152.48     | 152.48     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24679    | 0.24679    | 0.24679    |   0.0 |  0.16
Output  | 0.00035428 | 0.00035428 | 0.00035428 |   0.0 |  0.00
Modify  | 0.92408    | 0.92408    | 0.92408    |   0.0 |  0.60
Other   |            | 0.1217     |            |       |  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:        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   -15250.415   -15250.415   -15408.113   -15408.113    305.07634    305.07634    59601.245    59601.245   -770.56058   -770.56058 
    2000   -15260.054   -15260.054   -15408.214   -15408.214    286.62531    286.62531    59565.091    59565.091    425.67387    425.67387 
Loop time of 128.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.753 hours/ns, 7.769 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.68     | 127.68     | 127.68     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20639    | 0.20639    | 0.20639    |   0.0 |  0.16
Output  | 0.00026594 | 0.00026594 | 0.00026594 |   0.0 |  0.00
Modify  | 0.71778    | 0.71778    | 0.71778    |   0.0 |  0.56
Other   |            | 0.1048     |            |       |  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:        397295.0 ave      397295 max      397295 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397295
Ave neighs/atom = 99.323750
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   -15260.054   -15260.054   -15408.214   -15408.214    286.62531    286.62531    59565.091    59565.091    425.67387    425.67387 
    3000   -15257.071   -15257.071   -15408.923   -15408.923     293.7679     293.7679    59604.961    59604.961   -889.12507   -889.12507 
Loop time of 127.198 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.333 hours/ns, 7.862 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    | 126.2      | 126.2      | 126.2      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.16
Output  | 0.00026134 | 0.00026134 | 0.00026134 |   0.0 |  0.00
Modify  | 0.69169    | 0.69169    | 0.69169    |   0.0 |  0.54
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:        397691.0 ave      397691 max      397691 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397691
Ave neighs/atom = 99.422750
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   -15257.071   -15257.071   -15408.923   -15408.923     293.7679     293.7679    59604.961    59604.961   -889.12507   -889.12507 
    4000   -15257.048   -15257.048   -15410.367   -15410.367    296.60474    296.60474    59539.907    59539.907    1056.1664    1056.1664 
Loop time of 128.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.805 hours/ns, 7.758 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    | 127.9      | 127.9      | 127.9      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20253    | 0.20253    | 0.20253    |   0.0 |  0.16
Output  | 0.00025384 | 0.00025384 | 0.00025384 |   0.0 |  0.00
Modify  | 0.69507    | 0.69507    | 0.69507    |   0.0 |  0.54
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:        397664.0 ave      397664 max      397664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397664
Ave neighs/atom = 99.416000
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   -15257.048   -15257.048   -15410.367   -15410.367    296.60474    296.60474    59539.907    59539.907    1056.1664    1056.1664 
    5000    -15258.42    -15258.42   -15412.153   -15412.153    297.40737    297.40737    59564.958    59564.958      48.3784      48.3784 
Loop time of 133.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.040 hours/ns, 7.499 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    | 132.31     | 132.31     | 132.31     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20832    | 0.20832    | 0.20832    |   0.0 |  0.16
Output  | 0.00017602 | 0.00017602 | 0.00017602 |   0.0 |  0.00
Modify  | 0.72233    | 0.72233    | 0.72233    |   0.0 |  0.54
Other   |            | 0.1041     |            |       |  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:        397694.0 ave      397694 max      397694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397694
Ave neighs/atom = 99.423500
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 = 293.704081127875, Press = 52.0076610410469
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    -15258.42    -15258.42   -15412.153   -15412.153    297.40737    297.40737    59564.958    59564.958      48.3784      48.3784 
    6000   -15254.861   -15254.861   -15407.097   -15407.097    294.51094    294.51094     59625.26     59625.26   -1347.2171   -1347.2171 
Loop time of 126.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.203 hours/ns, 7.891 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    | 125.7      | 125.7      | 125.7      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20335    | 0.20335    | 0.20335    |   0.0 |  0.16
Output  | 0.00018239 | 0.00018239 | 0.00018239 |   0.0 |  0.00
Modify  | 0.7213     | 0.7213     | 0.7213     |   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:        397805.0 ave      397805 max      397805 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397805
Ave neighs/atom = 99.451250
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 = 292.875667019961, Press = 32.9348140122649
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   -15254.861   -15254.861   -15407.097   -15407.097    294.51094    294.51094     59625.26     59625.26   -1347.2171   -1347.2171 
    7000   -15260.161   -15260.161   -15410.816   -15410.816    291.45344    291.45344    59582.501    59582.501   -483.18488   -483.18488 
Loop time of 127.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.488 hours/ns, 7.827 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    | 126.71     | 126.71     | 126.71     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20679    | 0.20679    | 0.20679    |   0.0 |  0.16
Output  | 0.00017698 | 0.00017698 | 0.00017698 |   0.0 |  0.00
Modify  | 0.73243    | 0.73243    | 0.73243    |   0.0 |  0.57
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:        397433.0 ave      397433 max      397433 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397433
Ave neighs/atom = 99.358250
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 = 292.939056993262, Press = -6.93654010911016
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   -15260.161   -15260.161   -15410.816   -15410.816    291.45344    291.45344    59582.501    59582.501   -483.18488   -483.18488 
    8000   -15252.413   -15252.413   -15410.685   -15410.685    306.18737    306.18737    59610.251    59610.251   -1226.1788   -1226.1788 
Loop time of 132.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.862 hours/ns, 7.536 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    | 131.64     | 131.64     | 131.64     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20904    | 0.20904    | 0.20904    |   0.0 |  0.16
Output  | 0.00018861 | 0.00018861 | 0.00018861 |   0.0 |  0.00
Modify  | 0.74699    | 0.74699    | 0.74699    |   0.0 |  0.56
Other   |            | 0.1051     |            |       |  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:        397749.0 ave      397749 max      397749 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397749
Ave neighs/atom = 99.437250
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 = 293.166416076107, Press = -2.90690239542702
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   -15252.413   -15252.413   -15410.685   -15410.685    306.18737    306.18737    59610.251    59610.251   -1226.1788   -1226.1788 
    9000   -15261.025   -15261.025   -15410.611   -15410.611    289.38528    289.38528    59529.227    59529.227    1339.9704    1339.9704 
Loop time of 126.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.248 hours/ns, 7.881 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    | 125.87     | 125.87     | 125.87     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20399    | 0.20399    | 0.20399    |   0.0 |  0.16
Output  | 0.00022484 | 0.00022484 | 0.00022484 |   0.0 |  0.00
Modify  | 0.72013    | 0.72013    | 0.72013    |   0.0 |  0.57
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:        397542.0 ave      397542 max      397542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397542
Ave neighs/atom = 99.385500
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 = 293.015919421542, Press = 7.8937399470662
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   -15261.025   -15261.025   -15410.611   -15410.611    289.38528    289.38528    59529.227    59529.227    1339.9704    1339.9704 
   10000   -15255.426   -15255.426   -15408.623   -15408.623    296.36974    296.36974    59621.858    59621.858   -1396.4607   -1396.4607 
Loop time of 124.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.710 hours/ns, 8.003 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    | 123.93     | 123.93     | 123.93     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20221    | 0.20221    | 0.20221    |   0.0 |  0.16
Output  | 0.0001791  | 0.0001791  | 0.0001791  |   0.0 |  0.00
Modify  | 0.71634    | 0.71634    | 0.71634    |   0.0 |  0.57
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:        397749.0 ave      397749 max      397749 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397749
Ave neighs/atom = 99.437250
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 = 292.708241034853, Press = 0.285480106960403
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   -15255.426   -15255.426   -15408.623   -15408.623    296.36974    296.36974    59621.858    59621.858   -1396.4607   -1396.4607 
   11000     -15260.3     -15260.3    -15408.86    -15408.86    287.39875    287.39875    59530.418    59530.418     1579.375     1579.375 
Loop time of 130.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.237 hours/ns, 7.666 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    | 129.41     | 129.41     | 129.41     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20628    | 0.20628    | 0.20628    |   0.0 |  0.16
Output  | 0.0001823  | 0.0001823  | 0.0001823  |   0.0 |  0.00
Modify  | 0.73079    | 0.73079    | 0.73079    |   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:        397585.0 ave      397585 max      397585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397585
Ave neighs/atom = 99.396250
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 = 292.620327873033, Press = -0.587485509888168
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     -15260.3     -15260.3    -15408.86    -15408.86    287.39875    287.39875    59530.418    59530.418     1579.375     1579.375 
   12000   -15254.014   -15254.014   -15404.633   -15404.633     291.3842     291.3842    59640.617    59640.617   -1517.4042   -1517.4042 
Loop time of 127.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.369 hours/ns, 7.854 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    | 126.31     | 126.31     | 126.31     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20309    | 0.20309    | 0.20309    |   0.0 |  0.16
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.71673    | 0.71673    | 0.71673    |   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:        397783.0 ave      397783 max      397783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397783
Ave neighs/atom = 99.445750
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 = 292.665998275242, Press = -1.30691917988691
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   -15254.014   -15254.014   -15404.633   -15404.633     291.3842     291.3842    59640.617    59640.617   -1517.4042   -1517.4042 
   13000   -15262.254   -15262.254   -15410.773   -15410.773    287.31941    287.31941    59517.157    59517.157    1787.8235    1787.8235 
Loop time of 128.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.798 hours/ns, 7.760 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    | 127.84     | 127.84     | 127.84     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20495    | 0.20495    | 0.20495    |   0.0 |  0.16
Output  | 0.0001824  | 0.0001824  | 0.0001824  |   0.0 |  0.00
Modify  | 0.72947    | 0.72947    | 0.72947    |   0.0 |  0.57
Other   |            | 0.1038     |            |       |  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:        397489.0 ave      397489 max      397489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397489
Ave neighs/atom = 99.372250
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 = 292.727907829339, Press = 1.56950595348392
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   -15262.254   -15262.254   -15410.773   -15410.773    287.31941    287.31941    59517.157    59517.157    1787.8235    1787.8235 
   14000   -15255.613   -15255.613   -15407.281   -15407.281     293.4119     293.4119    59671.387    59671.387   -2965.3882   -2965.3882 
Loop time of 129.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.016 hours/ns, 7.713 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.63     | 128.63     | 128.63     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20346    | 0.20346    | 0.20346    |   0.0 |  0.16
Output  | 0.00022327 | 0.00022327 | 0.00022327 |   0.0 |  0.00
Modify  | 0.71911    | 0.71911    | 0.71911    |   0.0 |  0.55
Other   |            | 0.1033     |            |       |  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:        397971.0 ave      397971 max      397971 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397971
Ave neighs/atom = 99.492750
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 = 292.547080741218, Press = -0.603352731744484
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   -15255.613   -15255.613   -15407.281   -15407.281     293.4119     293.4119    59671.387    59671.387   -2965.3882   -2965.3882 
   15000   -15258.178   -15258.178    -15410.77    -15410.77    295.20022    295.20022    59560.146    59560.146    336.38427    336.38427 
Loop time of 122.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.028 hours/ns, 8.163 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    | 121.48     | 121.48     | 121.48     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20153    | 0.20153    | 0.20153    |   0.0 |  0.16
Output  | 0.00018109 | 0.00018109 | 0.00018109 |   0.0 |  0.00
Modify  | 0.71163    | 0.71163    | 0.71163    |   0.0 |  0.58
Other   |            | 0.1038     |            |       |  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:        397318.0 ave      397318 max      397318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397318
Ave neighs/atom = 99.329500
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 = 292.55720040646, Press = 1.27767272554922
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   -15258.178   -15258.178    -15410.77    -15410.77    295.20022    295.20022    59560.146    59560.146    336.38427    336.38427 
   16000   -15255.658   -15255.658   -15406.146   -15406.146    291.12919    291.12919    59587.549    59587.549   -5.3168958   -5.3168958 
Loop time of 125.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.827 hours/ns, 7.976 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    | 124.37     | 124.37     | 124.37     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19871    | 0.19871    | 0.19871    |   0.0 |  0.16
Output  | 0.00022061 | 0.00022061 | 0.00022061 |   0.0 |  0.00
Modify  | 0.70618    | 0.70618    | 0.70618    |   0.0 |  0.56
Other   |            | 0.1026     |            |       |  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:        397783.0 ave      397783 max      397783 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397783
Ave neighs/atom = 99.445750
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 = 292.566145007338, Press = 1.73071039973981
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   -15255.658   -15255.658   -15406.146   -15406.146    291.12919    291.12919    59587.549    59587.549   -5.3168958   -5.3168958 
   17000   -15252.022   -15252.022   -15405.258   -15405.258    296.44531    296.44531    59627.331    59627.331   -1095.6331   -1095.6331 
Loop time of 129.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.883 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    | 128.15     | 128.15     | 128.15     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.16
Output  | 0.00022768 | 0.00022768 | 0.00022768 |   0.0 |  0.00
Modify  | 0.72047    | 0.72047    | 0.72047    |   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:        397515.0 ave      397515 max      397515 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397515
Ave neighs/atom = 99.378750
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 = 292.63011132245, Press = -0.942057665587071
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   -15252.022   -15252.022   -15405.258   -15405.258    296.44531    296.44531    59627.331    59627.331   -1095.6331   -1095.6331 
   18000   -15259.352   -15259.352   -15410.892   -15410.892    293.16552    293.16552    59480.097    59480.097    3035.6141    3035.6141 
Loop time of 123.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.326 hours/ns, 8.092 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    | 122.56     | 122.56     | 122.56     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20102    | 0.20102    | 0.20102    |   0.0 |  0.16
Output  | 0.00018302 | 0.00018302 | 0.00018302 |   0.0 |  0.00
Modify  | 0.70786    | 0.70786    | 0.70786    |   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:        397428.0 ave      397428 max      397428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397428
Ave neighs/atom = 99.357000
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 = 292.74663010036, Press = 3.28219120624367
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   -15259.352   -15259.352   -15410.892   -15410.892    293.16552    293.16552    59480.097    59480.097    3035.6141    3035.6141 
   19000   -15253.597   -15253.597   -15404.411   -15404.411    291.75984    291.75984    59627.495    59627.495   -1006.0636   -1006.0636 
Loop time of 130.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.235 hours/ns, 7.666 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    | 129.4      | 129.4      | 129.4      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20851    | 0.20851    | 0.20851    |   0.0 |  0.16
Output  | 0.00017782 | 0.00017782 | 0.00017782 |   0.0 |  0.00
Modify  | 0.73686    | 0.73686    | 0.73686    |   0.0 |  0.56
Other   |            | 0.104      |            |       |  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:        397985.0 ave      397985 max      397985 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397985
Ave neighs/atom = 99.496250
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 = 292.823429868042, Press = 1.68657695426457
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   -15253.597   -15253.597   -15404.411   -15404.411    291.75984    291.75984    59627.495    59627.495   -1006.0636   -1006.0636 
   20000   -15257.394   -15257.394   -15407.833   -15407.833    291.03375    291.03375    59587.085    59587.085   -192.16338   -192.16338 
Loop time of 133.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.048 hours/ns, 7.498 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    | 132.33     | 132.33     | 132.33     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20682    | 0.20682    | 0.20682    |   0.0 |  0.16
Output  | 0.00022044 | 0.00022044 | 0.00022044 |   0.0 |  0.00
Modify  | 0.73513    | 0.73513    | 0.73513    |   0.0 |  0.55
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:        397454.0 ave      397454 max      397454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397454
Ave neighs/atom = 99.363500
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 = 292.932651082144, Press = -0.578771125035419
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   -15257.394   -15257.394   -15407.833   -15407.833    291.03375    291.03375    59587.085    59587.085   -192.16338   -192.16338 
   21000   -15254.385   -15254.385   -15406.338   -15406.338    293.96388    293.96388    59552.557    59552.557    1225.1607    1225.1607 
Loop time of 123.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.208 hours/ns, 8.120 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    | 122.13     | 122.13     | 122.13     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20105    | 0.20105    | 0.20105    |   0.0 |  0.16
Output  | 0.0001783  | 0.0001783  | 0.0001783  |   0.0 |  0.00
Modify  | 0.71526    | 0.71526    | 0.71526    |   0.0 |  0.58
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:        397654.0 ave      397654 max      397654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397654
Ave neighs/atom = 99.413500
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 = 292.986285827873, Press = 0.214032155238231
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   -15254.385   -15254.385   -15406.338   -15406.338    293.96388    293.96388    59552.557    59552.557    1225.1607    1225.1607 
   22000   -15256.823   -15256.823   -15406.641   -15406.641    289.83381    289.83381    59590.509    59590.509   -214.04676   -214.04676 
Loop time of 126.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.259 hours/ns, 7.878 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    | 125.89     | 125.89     | 125.89     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20579    | 0.20579    | 0.20579    |   0.0 |  0.16
Output  | 0.00022334 | 0.00022334 | 0.00022334 |   0.0 |  0.00
Modify  | 0.72945    | 0.72945    | 0.72945    |   0.0 |  0.57
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:        397714.0 ave      397714 max      397714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397714
Ave neighs/atom = 99.428500
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 = 293.07561956286, Press = 2.10237637304485
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   -15256.823   -15256.823   -15406.641   -15406.641    289.83381    289.83381    59590.509    59590.509   -214.04676   -214.04676 
   23000   -15257.808   -15257.808   -15407.992   -15407.992     290.5394     290.5394    59587.239    59587.239   -224.22234   -224.22234 
Loop time of 133.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.061 hours/ns, 7.495 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    | 132.38     | 132.38     | 132.38     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20688    | 0.20688    | 0.20688    |   0.0 |  0.16
Output  | 0.0002264  | 0.0002264  | 0.0002264  |   0.0 |  0.00
Modify  | 0.73348    | 0.73348    | 0.73348    |   0.0 |  0.55
Other   |            | 0.1033     |            |       |  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:        397495.0 ave      397495 max      397495 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397495
Ave neighs/atom = 99.373750
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59579.2928226095

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0