# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.523999392986298*${_u_distance}
variable latticeconst_converted equal 3.523999392986298*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5239993929863
Lattice spacing in x,y,z = 3.5239994 3.5239994 3.5239994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239994 35.239994 35.239994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.239994 35.239994 35.239994)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXpCRTMS/NiPd.adp.txt Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43763.0392092666    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*${_u_distance})
variable      V0_metal equal 43763.0392092666/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.0392092666*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.0392092666 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 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 = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.385 | 8.385 | 8.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17608.467   -17608.467       -17760       -17760       293.15       293.15    43763.039    43763.039      3698.45      3698.45 
    1000   -17443.237   -17443.237    -17604.24    -17604.24    311.47225    311.47225    44258.687    44258.687    871.00477    871.00477 
Loop time of 196.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.711 hours/ns, 5.077 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.73     | 195.73     | 195.73     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28784    | 0.28784    | 0.28784    |   0.0 |  0.15
Output  | 0.00023213 | 0.00023213 | 0.00023213 |   0.0 |  0.00
Modify  | 0.82375    | 0.82375    | 0.82375    |   0.0 |  0.42
Other   |            | 0.1182     |            |       |  0.06

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

Total # of neighbors = 496000
Ave neighs/atom = 124.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.237   -17443.237    -17604.24    -17604.24    311.47225    311.47225    44258.687    44258.687    871.00477    871.00477 
    2000   -17456.117   -17456.117    -17603.91    -17603.91    285.91646    285.91646    44248.914    44248.914    928.18227    928.18227 
Loop time of 187.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.008 hours/ns, 5.341 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.17     | 186.17     | 186.17     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24843    | 0.24843    | 0.24843    |   0.0 |  0.13
Output  | 0.00025508 | 0.00025508 | 0.00025508 |   0.0 |  0.00
Modify  | 0.70164    | 0.70164    | 0.70164    |   0.0 |  0.37
Other   |            | 0.1055     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10382.0 ave       10382 max       10382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509267.0 ave      509267 max      509267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509267
Ave neighs/atom = 127.31675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17456.117   -17456.117    -17603.91    -17603.91    285.91646    285.91646    44248.914    44248.914    928.18227    928.18227 
    3000   -17452.848   -17452.848   -17599.631   -17599.631    283.96066    283.96066    44260.936    44260.936    907.87714    907.87714 
Loop time of 194.213 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.948 hours/ns, 5.149 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.14     | 193.14     | 193.14     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25299    | 0.25299    | 0.25299    |   0.0 |  0.13
Output  | 0.00026834 | 0.00026834 | 0.00026834 |   0.0 |  0.00
Modify  | 0.71083    | 0.71083    | 0.71083    |   0.0 |  0.37
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10355.0 ave       10355 max       10355 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509542.0 ave      509542 max      509542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509542
Ave neighs/atom = 127.38550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17452.848   -17452.848   -17599.631   -17599.631    283.96066    283.96066    44260.936    44260.936    907.87714    907.87714 
    4000   -17452.909   -17452.909   -17602.298   -17602.298     289.0021     289.0021    44256.989    44256.989    906.80192    906.80192 
Loop time of 185.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.645 hours/ns, 5.379 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.88     | 184.88     | 184.88     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24633    | 0.24633    | 0.24633    |   0.0 |  0.13
Output  | 0.00026299 | 0.00026299 | 0.00026299 |   0.0 |  0.00
Modify  | 0.69224    | 0.69224    | 0.69224    |   0.0 |  0.37
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10350.0 ave       10350 max       10350 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510106.0 ave      510106 max      510106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510106
Ave neighs/atom = 127.52650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17452.909   -17452.909   -17602.298   -17602.298     289.0021     289.0021    44256.989    44256.989    906.80192    906.80192 
    5000   -17454.903   -17454.903   -17604.621   -17604.621    289.63974    289.63974    44237.591    44237.591    1398.7666    1398.7666 
Loop time of 200.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.692 hours/ns, 4.988 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.41     | 199.41     | 199.41     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2527     | 0.2527     | 0.2527     |   0.0 |  0.13
Output  | 0.00017756 | 0.00017756 | 0.00017756 |   0.0 |  0.00
Modify  | 0.72084    | 0.72084    | 0.72084    |   0.0 |  0.36
Other   |            | 0.1053     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10287.0 ave       10287 max       10287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509614.0 ave      509614 max      509614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509614
Ave neighs/atom = 127.40350
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 = 292.981757449055, Press = 102.790120950069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17454.903   -17454.903   -17604.621   -17604.621    289.63974    289.63974    44237.591    44237.591    1398.7666    1398.7666 
    6000   -17451.025   -17451.025   -17601.821   -17601.821    291.72391    291.72391    44255.837    44255.837    1030.5954    1030.5954 
Loop time of 199.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.531 hours/ns, 5.002 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    | 198.81     | 198.81     | 198.81     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25593    | 0.25593    | 0.25593    |   0.0 |  0.13
Output  | 0.00022383 | 0.00022383 | 0.00022383 |   0.0 |  0.00
Modify  | 0.73695    | 0.73695    | 0.73695    |   0.0 |  0.37
Other   |            | 0.1058     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10448.0 ave       10448 max       10448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509819.0 ave      509819 max      509819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509819
Ave neighs/atom = 127.45475
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 = 292.585544145862, Press = 24.7094171348896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17451.025   -17451.025   -17601.821   -17601.821    291.72391    291.72391    44255.837    44255.837    1030.5954    1030.5954 
    7000   -17455.898   -17455.898   -17604.877   -17604.877    288.21045    288.21045    44260.612    44260.612    362.33586    362.33586 
Loop time of 191.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.097 hours/ns, 5.232 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.06     | 190.06     | 190.06     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25055    | 0.25055    | 0.25055    |   0.0 |  0.13
Output  | 0.00019936 | 0.00019936 | 0.00019936 |   0.0 |  0.00
Modify  | 0.72857    | 0.72857    | 0.72857    |   0.0 |  0.38
Other   |            | 0.1042     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10287.0 ave       10287 max       10287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509860.0 ave      509860 max      509860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509860
Ave neighs/atom = 127.46500
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 = 292.972505136683, Press = 19.6757492567513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.898   -17455.898   -17604.877   -17604.877    288.21045    288.21045    44260.612    44260.612    362.33586    362.33586 
    8000   -17450.692   -17450.692   -17601.358   -17601.358    291.47384    291.47384    44318.014    44318.014   -1484.3952   -1484.3952 
Loop time of 188.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.358 hours/ns, 5.305 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.42     | 187.42     | 187.42     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2485     | 0.2485     | 0.2485     |   0.0 |  0.13
Output  | 0.00017343 | 0.00017343 | 0.00017343 |   0.0 |  0.00
Modify  | 0.71854    | 0.71854    | 0.71854    |   0.0 |  0.38
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10318.0 ave       10318 max       10318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509679.0 ave      509679 max      509679 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509679
Ave neighs/atom = 127.41975
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 = 292.971495532468, Press = 16.9898238115387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17450.692   -17450.692   -17601.358   -17601.358    291.47384    291.47384    44318.014    44318.014   -1484.3952   -1484.3952 
    9000   -17456.519   -17456.519   -17606.873   -17606.873    290.86841    290.86841    44324.048    44324.048   -2425.4871   -2425.4871 
Loop time of 189.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.531 hours/ns, 5.288 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.03     | 188.03     | 188.03     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24745    | 0.24745    | 0.24745    |   0.0 |  0.13
Output  | 0.0001764  | 0.0001764  | 0.0001764  |   0.0 |  0.00
Modify  | 0.72969    | 0.72969    | 0.72969    |   0.0 |  0.39
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10188.0 ave       10188 max       10188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508598.0 ave      508598 max      508598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508598
Ave neighs/atom = 127.14950
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 = 293.090395237372, Press = -2.03052939694046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17456.519   -17456.519   -17606.873   -17606.873    290.86841    290.86841    44324.048    44324.048   -2425.4871   -2425.4871 
   10000   -17448.771   -17448.771   -17602.179   -17602.179    296.77929    296.77929    44310.663    44310.663   -1279.7012   -1279.7012 
Loop time of 182.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.728 hours/ns, 5.476 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.56     | 181.56     | 181.56     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24604    | 0.24604    | 0.24604    |   0.0 |  0.13
Output  | 0.0001769  | 0.0001769  | 0.0001769  |   0.0 |  0.00
Modify  | 0.71251    | 0.71251    | 0.71251    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10340.0 ave       10340 max       10340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        507960.0 ave      507960 max      507960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 507960
Ave neighs/atom = 126.99000
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 = 293.213661398089, Press = -6.87367259964934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17448.771   -17448.771   -17602.179   -17602.179    296.77929    296.77929    44310.663    44310.663   -1279.7012   -1279.7012 
   11000   -17455.075   -17455.075   -17605.436   -17605.436     290.8828     290.8828    44293.713    44293.713   -954.40612   -954.40612 
Loop time of 184.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.376 hours/ns, 5.407 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.9      | 183.9      | 183.9      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24066    | 0.24066    | 0.24066    |   0.0 |  0.13
Output  | 0.00017449 | 0.00017449 | 0.00017449 |   0.0 |  0.00
Modify  | 0.70475    | 0.70475    | 0.70475    |   0.0 |  0.38
Other   |            | 0.1042     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10149.0 ave       10149 max       10149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508974.0 ave      508974 max      508974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508974
Ave neighs/atom = 127.24350
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 = 293.361153614613, Press = -4.24336170759817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17455.075   -17455.075   -17605.436   -17605.436     290.8828     290.8828    44293.713    44293.713   -954.40612   -954.40612 
   12000    -17450.61    -17450.61   -17601.272   -17601.272      291.466      291.466    44298.649    44298.649    -677.4067    -677.4067 
Loop time of 181.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.366 hours/ns, 5.515 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.26     | 180.26     | 180.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24579    | 0.24579    | 0.24579    |   0.0 |  0.14
Output  | 0.00017592 | 0.00017592 | 0.00017592 |   0.0 |  0.00
Modify  | 0.70419    | 0.70419    | 0.70419    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10361.0 ave       10361 max       10361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508465.0 ave      508465 max      508465 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508465
Ave neighs/atom = 127.11625
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 = 293.568558011437, Press = -5.45706276290615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17450.61    -17450.61   -17601.272   -17601.272      291.466      291.466    44298.649    44298.649    -677.4067    -677.4067 
   13000   -17452.049   -17452.049   -17600.635   -17600.635    287.44918    287.44918    44275.079    44275.079    315.33271    315.33271 
Loop time of 189.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.748 hours/ns, 5.266 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.81     | 188.81     | 188.81     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24949    | 0.24949    | 0.24949    |   0.0 |  0.13
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.72862    | 0.72862    | 0.72862    |   0.0 |  0.38
Other   |            | 0.1047     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10211.0 ave       10211 max       10211 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509352.0 ave      509352 max      509352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509352
Ave neighs/atom = 127.33800
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 = 293.63864627273, Press = -5.46648997670512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17452.049   -17452.049   -17600.635   -17600.635    287.44918    287.44918    44275.079    44275.079    315.33271    315.33271 
   14000   -17453.293   -17453.293   -17603.153   -17603.153    289.91435    289.91435    44263.244    44263.244    506.21592    506.21592 
Loop time of 196.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.626 hours/ns, 5.085 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.56     | 195.56     | 195.56     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2521     | 0.2521     | 0.2521     |   0.0 |  0.13
Output  | 0.00029259 | 0.00029259 | 0.00029259 |   0.0 |  0.00
Modify  | 0.72999    | 0.72999    | 0.72999    |   0.0 |  0.37
Other   |            | 0.1055     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10412.0 ave       10412 max       10412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509245.0 ave      509245 max      509245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509245
Ave neighs/atom = 127.31125
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 = 293.762517125075, Press = -6.35142583091555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17453.293   -17453.293   -17603.153   -17603.153    289.91435    289.91435    44263.244    44263.244    506.21592    506.21592 
   15000   -17451.742   -17451.742   -17603.417   -17603.417    293.42442    293.42442    44250.008    44250.008    1071.1323    1071.1323 
Loop time of 191.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.199 hours/ns, 5.221 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.43     | 190.43     | 190.43     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25011    | 0.25011    | 0.25011    |   0.0 |  0.13
Output  | 0.00017652 | 0.00017652 | 0.00017652 |   0.0 |  0.00
Modify  | 0.72741    | 0.72741    | 0.72741    |   0.0 |  0.38
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10316.0 ave       10316 max       10316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509703.0 ave      509703 max      509703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509703
Ave neighs/atom = 127.42575
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 = 293.692629461905, Press = -3.32284976222987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17451.742   -17451.742   -17603.417   -17603.417    293.42442    293.42442    44250.008    44250.008    1071.1323    1071.1323 
   16000   -17447.881   -17447.881   -17601.619   -17601.619    297.41781    297.41781    44232.939    44232.939    2006.1849    2006.1849 
Loop time of 194.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.943 hours/ns, 5.150 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.09     | 193.09     | 193.09     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25459    | 0.25459    | 0.25459    |   0.0 |  0.13
Output  | 0.00022951 | 0.00022951 | 0.00022951 |   0.0 |  0.00
Modify  | 0.73978    | 0.73978    | 0.73978    |   0.0 |  0.38
Other   |            | 0.1063     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10434.0 ave       10434 max       10434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509512.0 ave      509512 max      509512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509512
Ave neighs/atom = 127.37800
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 = 293.878736638326, Press = -1.87441474975242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17447.881   -17447.881   -17601.619   -17601.619    297.41781    297.41781    44232.939    44232.939    2006.1849    2006.1849 
   17000   -17453.486   -17453.486   -17605.668   -17605.668    294.40686    294.40686    44206.875    44206.875    2531.9734    2531.9734 
Loop time of 184.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.138 hours/ns, 5.432 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.03     | 183.03     | 183.03     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24536    | 0.24536    | 0.24536    |   0.0 |  0.13
Output  | 0.00023155 | 0.00023155 | 0.00023155 |   0.0 |  0.00
Modify  | 0.71407    | 0.71407    | 0.71407    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10325.0 ave       10325 max       10325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510633.0 ave      510633 max      510633 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510633
Ave neighs/atom = 127.65825
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 = 293.825318157664, Press = 1.68447242277337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17453.486   -17453.486   -17605.668   -17605.668    294.40686    294.40686    44206.875    44206.875    2531.9734    2531.9734 
   18000   -17455.025   -17455.025   -17605.598   -17605.598     291.2931     291.2931    44233.497    44233.497    1450.2764    1450.2764 
Loop time of 194.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.936 hours/ns, 5.150 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.08     | 193.08     | 193.08     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25231    | 0.25231    | 0.25231    |   0.0 |  0.13
Output  | 0.00017509 | 0.00017509 | 0.00017509 |   0.0 |  0.00
Modify  | 0.72784    | 0.72784    | 0.72784    |   0.0 |  0.37
Other   |            | 0.1061     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10365.0 ave       10365 max       10365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510538.0 ave      510538 max      510538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510538
Ave neighs/atom = 127.63450
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 = 293.797784741992, Press = 2.31516674709188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17455.025   -17455.025   -17605.598   -17605.598     291.2931     291.2931    44233.497    44233.497    1450.2764    1450.2764 
   19000   -17451.415   -17451.415     -17604.6     -17604.6    296.34842    296.34842    44268.646    44268.646    187.62867    187.62867 
Loop time of 190.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.983 hours/ns, 5.243 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.65     | 189.65     | 189.65     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25142    | 0.25142    | 0.25142    |   0.0 |  0.13
Output  | 0.00017537 | 0.00017537 | 0.00017537 |   0.0 |  0.00
Modify  | 0.73102    | 0.73102    | 0.73102    |   0.0 |  0.38
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10383.0 ave       10383 max       10383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509910.0 ave      509910 max      509910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509910
Ave neighs/atom = 127.47750
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 = 293.803656188742, Press = 0.91206655098351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17451.415   -17451.415     -17604.6     -17604.6    296.34842    296.34842    44268.646    44268.646    187.62867    187.62867 
   20000   -17456.138   -17456.138   -17607.038   -17607.038    291.92577    291.92577    44267.179    44267.179   -109.94172   -109.94172 
Loop time of 187.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 52.001 hours/ns, 5.342 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.13     | 186.13     | 186.13     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24793    | 0.24793    | 0.24793    |   0.0 |  0.13
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.72235    | 0.72235    | 0.72235    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10305.0 ave       10305 max       10305 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509370.0 ave      509370 max      509370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509370
Ave neighs/atom = 127.34250
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 = 293.743802765298, Press = 0.0732317076149062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17456.138   -17456.138   -17607.038   -17607.038    291.92577    291.92577    44267.179    44267.179   -109.94172   -109.94172 
   21000     -17448.1     -17448.1   -17601.813   -17601.813    297.36978    297.36978     44293.22     44293.22   -437.16232   -437.16232 
Loop time of 187.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.025 hours/ns, 5.339 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.21     | 186.21     | 186.21     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2511     | 0.2511     | 0.2511     |   0.0 |  0.13
Output  | 0.00017454 | 0.00017454 | 0.00017454 |   0.0 |  0.00
Modify  | 0.72061    | 0.72061    | 0.72061    |   0.0 |  0.38
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10397.0 ave       10397 max       10397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508843.0 ave      508843 max      508843 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508843
Ave neighs/atom = 127.21075
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 = 293.751214475597, Press = 0.580495764109281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -17448.1     -17448.1   -17601.813   -17601.813    297.36978    297.36978     44293.22     44293.22   -437.16232   -437.16232 
   22000   -17451.443   -17451.443   -17604.092   -17604.092    295.31005    295.31005    44301.274    44301.274   -1086.0202   -1086.0202 
Loop time of 185.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.505 hours/ns, 5.393 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.36     | 184.36     | 184.36     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24559    | 0.24559    | 0.24559    |   0.0 |  0.13
Output  | 0.00017755 | 0.00017755 | 0.00017755 |   0.0 |  0.00
Modify  | 0.71242    | 0.71242    | 0.71242    |   0.0 |  0.38
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10213.0 ave       10213 max       10213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508843.0 ave      508843 max      508843 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508843
Ave neighs/atom = 127.21075
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 = 293.722485132545, Press = 0.226500716839648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17451.443   -17451.443   -17604.092   -17604.092    295.31005    295.31005    44301.274    44301.274   -1086.0202   -1086.0202 
   23000   -17456.579   -17456.579   -17605.791   -17605.791    288.66059    288.66059    44333.223    44333.223   -2737.5885   -2737.5885 
Loop time of 177.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.427 hours/ns, 5.620 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.89     | 176.89     | 176.89     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24214    | 0.24214    | 0.24214    |   0.0 |  0.14
Output  | 0.00022877 | 0.00022877 | 0.00022877 |   0.0 |  0.00
Modify  | 0.69942    | 0.69942    | 0.69942    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10346.0 ave       10346 max       10346 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508413.0 ave      508413 max      508413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508413
Ave neighs/atom = 127.10325
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 = 293.652813525431, Press = -0.590454213612818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17456.579   -17456.579   -17605.791   -17605.791    288.66059    288.66059    44333.223    44333.223   -2737.5885   -2737.5885 
   24000   -17451.067   -17451.067   -17601.891   -17601.891    291.77934    291.77934     44323.48     44323.48    -1790.755    -1790.755 
Loop time of 184.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.319 hours/ns, 5.413 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    | 183.68     | 183.68     | 183.68     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24331    | 0.24331    | 0.24331    |   0.0 |  0.13
Output  | 0.0015117  | 0.0015117  | 0.0015117  |   0.0 |  0.00
Modify  | 0.7159     | 0.7159     | 0.7159     |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10168.0 ave       10168 max       10168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508417.0 ave      508417 max      508417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508417
Ave neighs/atom = 127.10425
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 = 293.621897801951, Press = -1.91148543714936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17451.067   -17451.067   -17601.891   -17601.891    291.77934    291.77934     44323.48     44323.48    -1790.755    -1790.755 
   25000   -17458.517   -17458.517   -17607.338   -17607.338    287.90354    287.90354    44281.857    44281.857   -778.41607   -778.41607 
Loop time of 191.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.309 hours/ns, 5.211 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.83     | 190.83     | 190.83     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25086    | 0.25086    | 0.25086    |   0.0 |  0.13
Output  | 0.00022536 | 0.00022536 | 0.00022536 |   0.0 |  0.00
Modify  | 0.72802    | 0.72802    | 0.72802    |   0.0 |  0.38
Other   |            | 0.1054     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10326.0 ave       10326 max       10326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508966.0 ave      508966 max      508966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508966
Ave neighs/atom = 127.24150
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 = 293.582429144449, Press = -1.74685664369451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17458.517   -17458.517   -17607.338   -17607.338    287.90354    287.90354    44281.857    44281.857   -778.41607   -778.41607 
   26000   -17450.309   -17450.309    -17604.71    -17604.71    298.69951    298.69951    44297.054    44297.054   -951.90488   -951.90488 
Loop time of 180.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.001 hours/ns, 5.555 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.96     | 178.96     | 178.96     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24117    | 0.24117    | 0.24117    |   0.0 |  0.13
Output  | 0.00017702 | 0.00017702 | 0.00017702 |   0.0 |  0.00
Modify  | 0.69809    | 0.69809    | 0.69809    |   0.0 |  0.39
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10233.0 ave       10233 max       10233 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508928.0 ave      508928 max      508928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508928
Ave neighs/atom = 127.23200
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 = 293.479161939362, Press = -1.34676156603977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17450.309   -17450.309    -17604.71    -17604.71    298.69951    298.69951    44297.054    44297.054   -951.90488   -951.90488 
   27000   -17454.832   -17454.832   -17604.209   -17604.209    288.98043    288.98043    44272.743    44272.743    -14.72523    -14.72523 
Loop time of 180.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.009 hours/ns, 5.555 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.97     | 178.97     | 178.97     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24558    | 0.24558    | 0.24558    |   0.0 |  0.14
Output  | 0.00023363 | 0.00023363 | 0.00023363 |   0.0 |  0.00
Modify  | 0.7116     | 0.7116     | 0.7116     |   0.0 |  0.40
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10360.0 ave       10360 max       10360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508968.0 ave      508968 max      508968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508968
Ave neighs/atom = 127.24200
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 = 293.459746086815, Press = -0.554012023385566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17454.832   -17454.832   -17604.209   -17604.209    288.98043    288.98043    44272.743    44272.743    -14.72523    -14.72523 
   28000   -17449.782   -17449.782   -17602.097   -17602.097    294.66495    294.66495    44285.212    44285.212   -316.39706   -316.39706 
Loop time of 177.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.276 hours/ns, 5.637 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    | 176.36     | 176.36     | 176.36     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24014    | 0.24014    | 0.24014    |   0.0 |  0.14
Output  | 0.00017672 | 0.00017672 | 0.00017672 |   0.0 |  0.00
Modify  | 0.69343    | 0.69343    | 0.69343    |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10275.0 ave       10275 max       10275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509617.0 ave      509617 max      509617 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509617
Ave neighs/atom = 127.40425
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 = 293.436634404008, Press = 0.0194383182239307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17449.782   -17449.782   -17602.097   -17602.097    294.66495    294.66495    44285.212    44285.212   -316.39706   -316.39706 
   29000    -17453.38    -17453.38   -17604.115   -17604.115    291.60728    291.60728    44285.853    44285.853   -537.18095   -537.18095 
Loop time of 186.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.811 hours/ns, 5.361 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.45     | 185.45     | 185.45     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2484     | 0.2484     | 0.2484     |   0.0 |  0.13
Output  | 0.00028078 | 0.00028078 | 0.00028078 |   0.0 |  0.00
Modify  | 0.71559    | 0.71559    | 0.71559    |   0.0 |  0.38
Other   |            | 0.1054     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10354.0 ave       10354 max       10354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509514.0 ave      509514 max      509514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509514
Ave neighs/atom = 127.37850
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 = 293.41990551102, Press = -0.595811039241575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17453.38    -17453.38   -17604.115   -17604.115    291.60728    291.60728    44285.853    44285.853   -537.18095   -537.18095 
   30000   -17450.054   -17450.054   -17602.602   -17602.602    295.11518    295.11518    44301.317    44301.317   -923.78483   -923.78483 
Loop time of 180.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.040 hours/ns, 5.551 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.09     | 179.09     | 179.09     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24267    | 0.24267    | 0.24267    |   0.0 |  0.13
Output  | 0.00021744 | 0.00021744 | 0.00021744 |   0.0 |  0.00
Modify  | 0.70363    | 0.70363    | 0.70363    |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10250.0 ave       10250 max       10250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509027.0 ave      509027 max      509027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509027
Ave neighs/atom = 127.25675
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 = 293.414278073135, Press = -0.575838544098651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17450.054   -17450.054   -17602.602   -17602.602    295.11518    295.11518    44301.317    44301.317   -923.78483   -923.78483 
   31000   -17458.337   -17458.337    -17607.08    -17607.08    287.75316    287.75316    44302.445    44302.445   -1509.1983   -1509.1983 
Loop time of 176.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.911 hours/ns, 5.679 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.04     | 175.04     | 175.04     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24184    | 0.24184    | 0.24184    |   0.0 |  0.14
Output  | 0.00017606 | 0.00017606 | 0.00017606 |   0.0 |  0.00
Modify  | 0.69515    | 0.69515    | 0.69515    |   0.0 |  0.39
Other   |            | 0.1051     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10348.0 ave       10348 max       10348 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509010.0 ave      509010 max      509010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509010
Ave neighs/atom = 127.25250
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 = 293.336294329054, Press = -1.100825583223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17458.337   -17458.337    -17607.08    -17607.08    287.75316    287.75316    44302.445    44302.445   -1509.1983   -1509.1983 
   32000    -17449.87    -17449.87   -17603.199   -17603.199    296.62489    296.62489    44319.378    44319.378    -1659.915    -1659.915 
Loop time of 180.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.023 hours/ns, 5.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.04     | 179.04     | 179.04     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24076    | 0.24076    | 0.24076    |   0.0 |  0.13
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.69715    | 0.69715    | 0.69715    |   0.0 |  0.39
Other   |            | 0.1052     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10249.0 ave       10249 max       10249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508538.0 ave      508538 max      508538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508538
Ave neighs/atom = 127.13450
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 = 293.325148084495, Press = -1.83906218681668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -17449.87    -17449.87   -17603.199   -17603.199    296.62489    296.62489    44319.378    44319.378    -1659.915    -1659.915 
   33000   -17453.608   -17453.608   -17601.621   -17601.621    286.34063    286.34063    44290.289    44290.289   -489.80746   -489.80746 
Loop time of 176.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 49.011 hours/ns, 5.668 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.4      | 175.4      | 175.4      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24186    | 0.24186    | 0.24186    |   0.0 |  0.14
Output  | 0.00017559 | 0.00017559 | 0.00017559 |   0.0 |  0.00
Modify  | 0.6954     | 0.6954     | 0.6954     |   0.0 |  0.39
Other   |            | 0.1056     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10320.0 ave       10320 max       10320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        508393.0 ave      508393 max      508393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 508393
Ave neighs/atom = 127.09825
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 = 293.341712776526, Press = -1.6207478927698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17453.608   -17453.608   -17601.621   -17601.621    286.34063    286.34063    44290.289    44290.289   -489.80746   -489.80746 
   34000   -17450.026   -17450.026   -17599.589   -17599.589    289.34025    289.34025    44290.913    44290.913   -216.25492   -216.25492 
Loop time of 176.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.082 hours/ns, 5.660 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.65     | 175.65     | 175.65     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24169    | 0.24169    | 0.24169    |   0.0 |  0.14
Output  | 0.00016978 | 0.00016978 | 0.00016978 |   0.0 |  0.00
Modify  | 0.69445    | 0.69445    | 0.69445    |   0.0 |  0.39
Other   |            | 0.105      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10291.0 ave       10291 max       10291 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509582.0 ave      509582 max      509582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509582
Ave neighs/atom = 127.39550
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 = 293.413803566277, Press = -1.87332243361991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17450.026   -17450.026   -17599.589   -17599.589    289.34025    289.34025    44290.913    44290.913   -216.25492   -216.25492 
   35000   -17453.415   -17453.415   -17604.603   -17604.603    292.48339    292.48339    44255.538    44255.538    715.49253    715.49253 
Loop time of 180.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.085 hours/ns, 5.546 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.24     | 179.24     | 179.24     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24573    | 0.24573    | 0.24573    |   0.0 |  0.14
Output  | 0.00017614 | 0.00017614 | 0.00017614 |   0.0 |  0.00
Modify  | 0.7096     | 0.7096     | 0.7096     |   0.0 |  0.39
Other   |            | 0.1058     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10342.0 ave       10342 max       10342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509676.0 ave      509676 max      509676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509676
Ave neighs/atom = 127.41900
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 = 293.362033896241, Press = -1.41799916823493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17453.415   -17453.415   -17604.603   -17604.603    292.48339    292.48339    44255.538    44255.538    715.49253    715.49253 
   36000    -17454.73    -17454.73   -17604.674   -17604.674     290.0762     290.0762    44211.211    44211.211    2414.7366    2414.7366 
Loop time of 176.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.076 hours/ns, 5.660 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.63     | 175.63     | 175.63     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24395    | 0.24395    | 0.24395    |   0.0 |  0.14
Output  | 0.0002354  | 0.0002354  | 0.0002354  |   0.0 |  0.00
Modify  | 0.69784    | 0.69784    | 0.69784    |   0.0 |  0.39
Other   |            | 0.1045     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10335.0 ave       10335 max       10335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        509305.0 ave      509305 max      509305 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 509305
Ave neighs/atom = 127.32625
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 = 293.350148467477, Press = -1.62093648564202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -17454.73    -17454.73   -17604.674   -17604.674     290.0762     290.0762    44211.211    44211.211    2414.7366    2414.7366 
   37000   -17452.397   -17452.397   -17603.002   -17603.002    291.35521    291.35521    44195.576    44195.576    3300.1151    3300.1151 
Loop time of 177.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.266 hours/ns, 5.638 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.31     | 176.31     | 176.31     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24267    | 0.24267    | 0.24267    |   0.0 |  0.14
Output  | 0.0002302  | 0.0002302  | 0.0002302  |   0.0 |  0.00
Modify  | 0.70331    | 0.70331    | 0.70331    |   0.0 |  0.40
Other   |            | 0.1048     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10323.0 ave       10323 max       10323 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        510265.0 ave      510265 max      510265 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 510265
Ave neighs/atom = 127.56625
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
44272.8293509763

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0