# 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-XXXXXXXqmAXS/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -15429.144   -15429.144       -15560       -15560       253.15       253.15    58863.872    58863.872    2374.4191    2374.4191 
    1000   -15292.908   -15292.908   -15428.985   -15428.985    263.24976    263.24976    59468.178    59468.178     461.1775     461.1775 
Loop time of 151.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.077 hours/ns, 6.602 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    | 150.19     | 150.19     | 150.19     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24619    | 0.24619    | 0.24619    |   0.0 |  0.16
Output  | 0.00021929 | 0.00021929 | 0.00021929 |   0.0 |  0.00
Modify  | 0.92122    | 0.92122    | 0.92122    |   0.0 |  0.61
Other   |            | 0.1252     |            |       |  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   -15292.908   -15292.908   -15428.985   -15428.985    263.24976    263.24976    59468.178    59468.178     461.1775     461.1775 
    2000   -15300.956   -15300.956   -15428.898   -15428.898    247.51158    247.51158    59442.246    59442.246      1330.04      1330.04 
Loop time of 128.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.794 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    | 127.83     | 127.83     | 127.83     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20883    | 0.20883    | 0.20883    |   0.0 |  0.16
Output  | 0.00021769 | 0.00021769 | 0.00021769 |   0.0 |  0.00
Modify  | 0.72011    | 0.72011    | 0.72011    |   0.0 |  0.56
Other   |            | 0.105      |            |       |  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:        398073.0 ave      398073 max      398073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398073
Ave neighs/atom = 99.518250
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   -15300.956   -15300.956   -15428.898   -15428.898    247.51158    247.51158    59442.246    59442.246      1330.04      1330.04 
    3000   -15298.444   -15298.444   -15430.507   -15430.507    255.48398    255.48398    59481.327    59481.327    -82.46407    -82.46407 
Loop time of 124.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.581 hours/ns, 8.033 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    | 123.5      | 123.5      | 123.5      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20148    | 0.20148    | 0.20148    |   0.0 |  0.16
Output  | 0.00026545 | 0.00026545 | 0.00026545 |   0.0 |  0.00
Modify  | 0.68504    | 0.68504    | 0.68504    |   0.0 |  0.55
Other   |            | 0.1037     |            |       |  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:        398457.0 ave      398457 max      398457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398457
Ave neighs/atom = 99.614250
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   -15298.444   -15298.444   -15430.507   -15430.507    255.48398    255.48398    59481.327    59481.327    -82.46407    -82.46407 
    4000   -15298.772   -15298.772   -15430.805   -15430.805    255.42776    255.42776    59460.521    59460.521    504.35902    504.35902 
Loop time of 128.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.591 hours/ns, 7.805 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    | 127.11     | 127.11     | 127.11     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20631    | 0.20631    | 0.20631    |   0.0 |  0.16
Output  | 0.00021417 | 0.00021417 | 0.00021417 |   0.0 |  0.00
Modify  | 0.70815    | 0.70815    | 0.70815    |   0.0 |  0.55
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:        398458.0 ave      398458 max      398458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398458
Ave neighs/atom = 99.614500
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   -15298.772   -15298.772   -15430.805   -15430.805    255.42776    255.42776    59460.521    59460.521    504.35902    504.35902 
    5000   -15299.739   -15299.739   -15433.324   -15433.324    258.42793    258.42793    59412.573    59412.573    1839.3301    1839.3301 
Loop time of 131.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.526 hours/ns, 7.605 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.45     | 130.45     | 130.45     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.16
Output  | 0.00022001 | 0.00022001 | 0.00022001 |   0.0 |  0.00
Modify  | 0.73046    | 0.73046    | 0.73046    |   0.0 |  0.56
Other   |            | 0.1054     |            |       |  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:        398354.0 ave      398354 max      398354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398354
Ave neighs/atom = 99.588500
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 = 253.53200131138, Press = -552.085643682871
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   -15299.739   -15299.739   -15433.324   -15433.324    258.42793    258.42793    59412.573    59412.573    1839.3301    1839.3301 
    6000   -15295.835   -15295.835   -15427.941   -15427.941    255.56962    255.56962    59480.844    59480.844     302.8804     302.8804 
Loop time of 126.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.158 hours/ns, 7.901 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    | 125.55     | 125.55     | 125.55     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20174    | 0.20174    | 0.20174    |   0.0 |  0.16
Output  | 0.00027305 | 0.00027305 | 0.00027305 |   0.0 |  0.00
Modify  | 0.71587    | 0.71587    | 0.71587    |   0.0 |  0.57
Other   |            | 0.1043     |            |       |  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:        398636.0 ave      398636 max      398636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398636
Ave neighs/atom = 99.659000
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 = 252.857238182463, Press = -52.5299074853228
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   -15295.835   -15295.835   -15427.941   -15427.941    255.56962    255.56962    59480.844    59480.844     302.8804     302.8804 
    7000    -15301.09    -15301.09   -15430.466   -15430.466    250.28711    250.28711    59467.577    59467.577     339.1882     339.1882 
Loop time of 136.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.878 hours/ns, 7.333 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    | 135.31     | 135.31     | 135.31     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20894    | 0.20894    | 0.20894    |   0.0 |  0.15
Output  | 0.00022924 | 0.00022924 | 0.00022924 |   0.0 |  0.00
Modify  | 0.73622    | 0.73622    | 0.73622    |   0.0 |  0.54
Other   |            | 0.1045     |            |       |  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:        398349.0 ave      398349 max      398349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398349
Ave neighs/atom = 99.587250
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 = 252.908431091242, Press = -31.1836856768751
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    -15301.09    -15301.09   -15430.466   -15430.466    250.28711    250.28711    59467.577    59467.577     339.1882     339.1882 
    8000   -15298.378   -15298.378   -15432.786   -15432.786    260.02147    260.02147     59450.67     59450.67    649.09402    649.09402 
Loop time of 132.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.890 hours/ns, 7.530 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    | 131.75     | 131.75     | 131.75     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20727    | 0.20727    | 0.20727    |   0.0 |  0.16
Output  | 0.00022262 | 0.00022262 | 0.00022262 |   0.0 |  0.00
Modify  | 0.73808    | 0.73808    | 0.73808    |   0.0 |  0.56
Other   |            | 0.1049     |            |       |  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:        398527.0 ave      398527 max      398527 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398527
Ave neighs/atom = 99.631750
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 = 253.034827789885, Press = -15.9985260009683
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   -15298.378   -15298.378   -15432.786   -15432.786    260.02147    260.02147     59450.67     59450.67    649.09402    649.09402 
    9000   -15299.856   -15299.856   -15429.409   -15429.409     250.6289     250.6289    59520.124    59520.124   -1284.5877   -1284.5877 
Loop time of 133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.944 hours/ns, 7.519 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    | 131.95     | 131.95     | 131.95     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20724    | 0.20724    | 0.20724    |   0.0 |  0.16
Output  | 0.00022673 | 0.00022673 | 0.00022673 |   0.0 |  0.00
Modify  | 0.73605    | 0.73605    | 0.73605    |   0.0 |  0.55
Other   |            | 0.1058     |            |       |  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:        398492.0 ave      398492 max      398492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398492
Ave neighs/atom = 99.623000
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 = 252.855116126722, Press = -4.70958762612559
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   -15299.856   -15299.856   -15429.409   -15429.409     250.6289     250.6289    59520.124    59520.124   -1284.5877   -1284.5877 
   10000   -15296.056   -15296.056    -15427.71    -15427.71    254.69494    254.69494    59506.833    59506.833   -551.03851   -551.03851 
Loop time of 127.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.332 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    | 126.17     | 126.17     | 126.17     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20484    | 0.20484    | 0.20484    |   0.0 |  0.16
Output  | 0.00017844 | 0.00017844 | 0.00017844 |   0.0 |  0.00
Modify  | 0.7211     | 0.7211     | 0.7211     |   0.0 |  0.57
Other   |            | 0.1046     |            |       |  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:        398441.0 ave      398441 max      398441 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398441
Ave neighs/atom = 99.610250
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 = 252.82826756283, Press = -4.67420998004544
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   -15296.056   -15296.056    -15427.71    -15427.71    254.69494    254.69494    59506.833    59506.833   -551.03851   -551.03851 
   11000   -15297.223   -15297.223   -15429.352   -15429.352    255.61261    255.61261    59448.623    59448.623     1158.986     1158.986 
Loop time of 132.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.859 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    | 131.65     | 131.65     | 131.65     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20497    | 0.20497    | 0.20497    |   0.0 |  0.15
Output  | 0.00022832 | 0.00022832 | 0.00022832 |   0.0 |  0.00
Modify  | 0.73078    | 0.73078    | 0.73078    |   0.0 |  0.55
Other   |            | 0.1056     |            |       |  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:        398260.0 ave      398260 max      398260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398260
Ave neighs/atom = 99.565000
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 = 252.827737791928, Press = -3.06813086789943
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   -15297.223   -15297.223   -15429.352   -15429.352    255.61261    255.61261    59448.623    59448.623     1158.986     1158.986 
   12000   -15299.109   -15299.109   -15430.803   -15430.803    254.77133    254.77133    59469.338    59469.338    236.44863    236.44863 
Loop time of 122.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.080 hours/ns, 8.151 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    | 121.67     | 121.67     | 121.67     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20113    | 0.20113    | 0.20113    |   0.0 |  0.16
Output  | 0.0001766  | 0.0001766  | 0.0001766  |   0.0 |  0.00
Modify  | 0.70856    | 0.70856    | 0.70856    |   0.0 |  0.58
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:        398414.0 ave      398414 max      398414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398414
Ave neighs/atom = 99.603500
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 = 253.097820726796, Press = -9.91074842177682
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   -15299.109   -15299.109   -15430.803   -15430.803    254.77133    254.77133    59469.338    59469.338    236.44863    236.44863 
   13000   -15296.598   -15296.598   -15427.177   -15427.177    252.61374    252.61374     59490.27     59490.27   -32.029029   -32.029029 
Loop time of 118.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 32.992 hours/ns, 8.420 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.77     | 117.77     | 117.77     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19868    | 0.19868    | 0.19868    |   0.0 |  0.17
Output  | 0.00017641 | 0.00017641 | 0.00017641 |   0.0 |  0.00
Modify  | 0.69925    | 0.69925    | 0.69925    |   0.0 |  0.59
Other   |            | 0.1046     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398383.0 ave      398383 max      398383 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398383
Ave neighs/atom = 99.595750
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 = 253.184843013589, Press = -10.5732047245523
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   -15296.598   -15296.598   -15427.177   -15427.177    252.61374    252.61374     59490.27     59490.27   -32.029029   -32.029029 
   14000   -15299.868   -15299.868   -15431.077   -15431.077    253.83266    253.83266    59514.641    59514.641   -1302.0166   -1302.0166 
Loop time of 123.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.388 hours/ns, 8.078 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    | 122.76     | 122.76     | 122.76     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20406    | 0.20406    | 0.20406    |   0.0 |  0.16
Output  | 0.0001779  | 0.0001779  | 0.0001779  |   0.0 |  0.00
Modify  | 0.72361    | 0.72361    | 0.72361    |   0.0 |  0.58
Other   |            | 0.1056     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398162.0 ave      398162 max      398162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398162
Ave neighs/atom = 99.540500
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 = 253.29846683557, Press = -6.0266598773154
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   -15299.868   -15299.868   -15431.077   -15431.077    253.83266    253.83266    59514.641    59514.641   -1302.0166   -1302.0166 
   15000   -15297.393   -15297.393   -15428.458   -15428.458     253.5542     253.5542    59465.405    59465.405    720.44274    720.44274 
Loop time of 120.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.339 hours/ns, 8.332 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    | 119.01     | 119.01     | 119.01     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1998     | 0.1998     | 0.1998     |   0.0 |  0.17
Output  | 0.00018544 | 0.00018544 | 0.00018544 |   0.0 |  0.00
Modify  | 0.70196    | 0.70196    | 0.70196    |   0.0 |  0.58
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398413.0 ave      398413 max      398413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398413
Ave neighs/atom = 99.603250
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 = 253.230805487634, Press = -3.59718172315766
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   -15297.393   -15297.393   -15428.458   -15428.458     253.5542     253.5542    59465.405    59465.405    720.44274    720.44274 
   16000   -15297.698   -15297.698   -15430.334   -15430.334    256.59284    256.59284    59447.712    59447.712    1086.6332    1086.6332 
Loop time of 120.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.446 hours/ns, 8.305 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    | 119.4      | 119.4      | 119.4      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19986    | 0.19986    | 0.19986    |   0.0 |  0.17
Output  | 0.000175   | 0.000175   | 0.000175   |   0.0 |  0.00
Modify  | 0.69847    | 0.69847    | 0.69847    |   0.0 |  0.58
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398403.0 ave      398403 max      398403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398403
Ave neighs/atom = 99.600750
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 = 253.170537588248, Press = -3.19595467918208
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   -15297.698   -15297.698   -15430.334   -15430.334    256.59284    256.59284    59447.712    59447.712    1086.6332    1086.6332 
   17000   -15301.512   -15301.512   -15431.213   -15431.213    250.91557    250.91557    59464.568    59464.568     283.8515     283.8515 
Loop time of 127.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.380 hours/ns, 7.851 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    | 126.33     | 126.33     | 126.33     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20505    | 0.20505    | 0.20505    |   0.0 |  0.16
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.72489    | 0.72489    | 0.72489    |   0.0 |  0.57
Other   |            | 0.1054     |            |       |  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:        398462.0 ave      398462 max      398462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398462
Ave neighs/atom = 99.615500
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 = 253.03999439232, Press = -5.67051417480885
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   -15301.512   -15301.512   -15431.213   -15431.213    250.91557    250.91557    59464.568    59464.568     283.8515     283.8515 
   18000    -15299.69    -15299.69   -15428.991   -15428.991    250.14192    250.14192    59482.491    59482.491    64.032954    64.032954 
Loop time of 117.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.758 hours/ns, 8.480 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    | 116.92     | 116.92     | 116.92     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19904    | 0.19904    | 0.19904    |   0.0 |  0.17
Output  | 0.00022299 | 0.00022299 | 0.00022299 |   0.0 |  0.00
Modify  | 0.70101    | 0.70101    | 0.70101    |   0.0 |  0.59
Other   |            | 0.1045     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398491.0 ave      398491 max      398491 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398491
Ave neighs/atom = 99.622750
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 = 253.074247310009, Press = -3.73883905099425
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    -15299.69    -15299.69   -15428.991   -15428.991    250.14192    250.14192    59482.491    59482.491    64.032954    64.032954 
   19000   -15295.781   -15295.781   -15427.103   -15427.103    254.05054    254.05054    59448.278    59448.278    1506.7728    1506.7728 
Loop time of 127.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.499 hours/ns, 7.825 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    | 126.76     | 126.76     | 126.76     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20425    | 0.20425    | 0.20425    |   0.0 |  0.16
Output  | 0.00018424 | 0.00018424 | 0.00018424 |   0.0 |  0.00
Modify  | 0.72382    | 0.72382    | 0.72382    |   0.0 |  0.57
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:        398377.0 ave      398377 max      398377 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398377
Ave neighs/atom = 99.594250
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 = 253.133520142317, Press = -2.46483268398125
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   -15295.781   -15295.781   -15427.103   -15427.103    254.05054    254.05054    59448.278    59448.278    1506.7728    1506.7728 
   20000   -15297.782   -15297.782   -15429.094   -15429.094    254.03153    254.03153     59485.58     59485.58   -138.50445   -138.50445 
Loop time of 136.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.975 hours/ns, 7.315 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    | 135.65     | 135.65     | 135.65     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21006    | 0.21006    | 0.21006    |   0.0 |  0.15
Output  | 0.0002227  | 0.0002227  | 0.0002227  |   0.0 |  0.00
Modify  | 0.74238    | 0.74238    | 0.74238    |   0.0 |  0.54
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:        398438.0 ave      398438 max      398438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398438
Ave neighs/atom = 99.609500
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 = 253.255193659285, Press = -0.792220585029019
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   -15297.782   -15297.782   -15429.094   -15429.094    254.03153    254.03153     59485.58     59485.58   -138.50445   -138.50445 
   21000   -15297.956   -15297.956   -15429.077   -15429.077    253.66156    253.66156    59468.341    59468.341    541.57439    541.57439 
Loop time of 124.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.447 hours/ns, 8.064 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    | 122.97     | 122.97     | 122.97     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20337    | 0.20337    | 0.20337    |   0.0 |  0.16
Output  | 0.00022456 | 0.00022456 | 0.00022456 |   0.0 |  0.00
Modify  | 0.72628    | 0.72628    | 0.72628    |   0.0 |  0.59
Other   |            | 0.1055     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398264.0 ave      398264 max      398264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398264
Ave neighs/atom = 99.566000
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 = 253.235394973365, Press = -0.980846014607798
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   -15297.956   -15297.956   -15429.077   -15429.077    253.66156    253.66156    59468.341    59468.341    541.57439    541.57439 
   22000   -15301.068   -15301.068    -15430.79    -15430.79    250.95721    250.95721    59463.782    59463.782    433.11092    433.11092 
Loop time of 130.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.384 hours/ns, 7.635 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    | 129.93     | 129.93     | 129.93     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20937    | 0.20937    | 0.20937    |   0.0 |  0.16
Output  | 0.00022312 | 0.00022312 | 0.00022312 |   0.0 |  0.00
Modify  | 0.74163    | 0.74163    | 0.74163    |   0.0 |  0.57
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:        398453.0 ave      398453 max      398453 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398453
Ave neighs/atom = 99.613250
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 = 253.203960061066, Press = -0.24068003619679
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   -15301.068   -15301.068    -15430.79    -15430.79    250.95721    250.95721    59463.782    59463.782    433.11092    433.11092 
   23000   -15295.892   -15295.892   -15428.239   -15428.239    256.03291    256.03291    59528.912    59528.912   -1397.7926   -1397.7926 
Loop time of 126.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.153 hours/ns, 7.902 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    | 125.53     | 125.53     | 125.53     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20221    | 0.20221    | 0.20221    |   0.0 |  0.16
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.71564    | 0.71564    | 0.71564    |   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:        398487.0 ave      398487 max      398487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398487
Ave neighs/atom = 99.621750
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 = 253.207177548563, Press = -2.35345472203591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15295.892   -15295.892   -15428.239   -15428.239    256.03291    256.03291    59528.912    59528.912   -1397.7926   -1397.7926 
   24000   -15298.643   -15298.643   -15427.759   -15427.759    249.78469    249.78469    59484.137    59484.137    142.05916    142.05916 
Loop time of 124.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.663 hours/ns, 8.014 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    | 123.77     | 123.77     | 123.77     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20308    | 0.20308    | 0.20308    |   0.0 |  0.16
Output  | 0.00044279 | 0.00044279 | 0.00044279 |   0.0 |  0.00
Modify  | 0.70994    | 0.70994    | 0.70994    |   0.0 |  0.57
Other   |            | 0.1042     |            |       |  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:        398157.0 ave      398157 max      398157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398157
Ave neighs/atom = 99.539250
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 = 253.211162434016, Press = -1.27060152066147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15298.643   -15298.643   -15427.759   -15427.759    249.78469    249.78469    59484.137    59484.137    142.05916    142.05916 
   25000   -15303.353   -15303.353   -15431.985   -15431.985    248.84636    248.84636    59480.046    59480.046   -336.39796   -336.39796 
Loop time of 121.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.639 hours/ns, 8.258 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.1      | 120.1      | 120.1      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19911    | 0.19911    | 0.19911    |   0.0 |  0.16
Output  | 0.00017921 | 0.00017921 | 0.00017921 |   0.0 |  0.00
Modify  | 0.69668    | 0.69668    | 0.69668    |   0.0 |  0.58
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398393.0 ave      398393 max      398393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398393
Ave neighs/atom = 99.598250
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 = 253.233782218364, Press = -1.74206096637561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15303.353   -15303.353   -15431.985   -15431.985    248.84636    248.84636    59480.046    59480.046   -336.39796   -336.39796 
   26000   -15296.399   -15296.399   -15427.128   -15427.128    252.90362    252.90362    59445.573    59445.573     1570.367     1570.367 
Loop time of 124.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.684 hours/ns, 8.009 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    | 123.84     | 123.84     | 123.84     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20298    | 0.20298    | 0.20298    |   0.0 |  0.16
Output  | 0.0001767  | 0.0001767  | 0.0001767  |   0.0 |  0.00
Modify  | 0.71649    | 0.71649    | 0.71649    |   0.0 |  0.57
Other   |            | 0.1042     |            |       |  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:        398443.0 ave      398443 max      398443 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398443
Ave neighs/atom = 99.610750
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 = 253.207773676856, Press = -2.11584164999636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15296.399   -15296.399   -15427.128   -15427.128    252.90362    252.90362    59445.573    59445.573     1570.367     1570.367 
   27000   -15298.456   -15298.456   -15428.202   -15428.202    251.00186    251.00186    59423.099    59423.099    2140.0038    2140.0038 
Loop time of 126.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.103 hours/ns, 7.913 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    | 125.33     | 125.33     | 125.33     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20599    | 0.20599    | 0.20599    |   0.0 |  0.16
Output  | 0.00017782 | 0.00017782 | 0.00017782 |   0.0 |  0.00
Modify  | 0.72763    | 0.72763    | 0.72763    |   0.0 |  0.58
Other   |            | 0.1049     |            |       |  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:        398424.0 ave      398424 max      398424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398424
Ave neighs/atom = 99.606000
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 = 253.17191269398, Press = -1.19304124619583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15298.456   -15298.456   -15428.202   -15428.202    251.00186    251.00186    59423.099    59423.099    2140.0038    2140.0038 
   28000   -15295.019   -15295.019   -15427.167   -15427.167    255.64917    255.64917    59493.344    59493.344   -71.948826   -71.948826 
Loop time of 120.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.87     | 119.87     | 119.87     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2005     | 0.2005     | 0.2005     |   0.0 |  0.17
Output  | 0.00022286 | 0.00022286 | 0.00022286 |   0.0 |  0.00
Modify  | 0.70738    | 0.70738    | 0.70738    |   0.0 |  0.59
Other   |            | 0.1046     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398453.0 ave      398453 max      398453 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398453
Ave neighs/atom = 99.613250
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 = 253.230477191708, Press = -1.36280806277303
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 
   28000   -15295.019   -15295.019   -15427.167   -15427.167    255.64917    255.64917    59493.344    59493.344   -71.948826   -71.948826 
   29000   -15299.344   -15299.344   -15428.809   -15428.809    250.45837    250.45837    59489.364    59489.364   -169.75306   -169.75306 
Loop time of 120.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.562 hours/ns, 8.276 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.81     | 119.81     | 119.81     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20204    | 0.20204    | 0.20204    |   0.0 |  0.17
Output  | 0.00025393 | 0.00025393 | 0.00025393 |   0.0 |  0.00
Modify  | 0.71056    | 0.71056    | 0.71056    |   0.0 |  0.59
Other   |            | 0.1051     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398332.0 ave      398332 max      398332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398332
Ave neighs/atom = 99.583000
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 = 253.257392507721, Press = -1.20671366701446
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 
   29000   -15299.344   -15299.344   -15428.809   -15428.809    250.45837    250.45837    59489.364    59489.364   -169.75306   -169.75306 
   30000   -15298.134   -15298.134   -15428.011   -15428.011    251.25689    251.25689    59499.647    59499.647   -461.83291   -461.83291 
Loop time of 128.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.631 hours/ns, 7.796 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    | 127.25     | 127.25     | 127.25     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20433    | 0.20433    | 0.20433    |   0.0 |  0.16
Output  | 0.00017772 | 0.00017772 | 0.00017772 |   0.0 |  0.00
Modify  | 0.71675    | 0.71675    | 0.71675    |   0.0 |  0.56
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:        398422.0 ave      398422 max      398422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398422
Ave neighs/atom = 99.605500
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 = 253.223811413996, Press = -0.45502694233999
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 
   30000   -15298.134   -15298.134   -15428.011   -15428.011    251.25689    251.25689    59499.647    59499.647   -461.83291   -461.83291 
   31000   -15297.497   -15297.497   -15427.769   -15427.769    252.01983    252.01983    59477.225    59477.225    368.82508    368.82508 
Loop time of 124.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.633 hours/ns, 8.021 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    | 123.64     | 123.64     | 123.64     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20451    | 0.20451    | 0.20451    |   0.0 |  0.16
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 0.72603    | 0.72603    | 0.72603    |   0.0 |  0.58
Other   |            | 0.1056     |            |       |  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:        398307.0 ave      398307 max      398307 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398307
Ave neighs/atom = 99.576750
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 = 253.242742566082, Press = 0.642378323074891
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 
   31000   -15297.497   -15297.497   -15427.769   -15427.769    252.01983    252.01983    59477.225    59477.225    368.82508    368.82508 
   32000   -15300.857   -15300.857   -15430.216   -15430.216    250.25275    250.25275    59438.395    59438.395    1378.8382    1378.8382 
Loop time of 123.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.308 hours/ns, 8.097 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.49     | 122.49     | 122.49     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.202      | 0.202      | 0.202      |   0.0 |  0.16
Output  | 0.00022482 | 0.00022482 | 0.00022482 |   0.0 |  0.00
Modify  | 0.71273    | 0.71273    | 0.71273    |   0.0 |  0.58
Other   |            | 0.1043     |            |       |  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:        398370.0 ave      398370 max      398370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398370
Ave neighs/atom = 99.592500
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 = 253.234631210419, Press = -1.12693077071895
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 
   32000   -15300.857   -15300.857   -15430.216   -15430.216    250.25275    250.25275    59438.395    59438.395    1378.8382    1378.8382 
   33000   -15295.849   -15295.849   -15427.036   -15427.036    253.79079    253.79079    59522.858    59522.858   -1012.9719   -1012.9719 
Loop time of 119.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.285 hours/ns, 8.345 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    | 118.83     | 118.83     | 118.83     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19933    | 0.19933    | 0.19933    |   0.0 |  0.17
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.69629    | 0.69629    | 0.69629    |   0.0 |  0.58
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398537.0 ave      398537 max      398537 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398537
Ave neighs/atom = 99.634250
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 = 253.284092996263, Press = -1.53194140087321
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 
   33000   -15295.849   -15295.849   -15427.036   -15427.036    253.79079    253.79079    59522.858    59522.858   -1012.9719   -1012.9719 
   34000   -15302.447   -15302.447   -15430.734   -15430.734    248.18091    248.18091     59513.02     59513.02   -1290.8495   -1290.8495 
Loop time of 120.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.474 hours/ns, 8.298 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    | 119.5      | 119.5      | 119.5      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19821    | 0.19821    | 0.19821    |   0.0 |  0.16
Output  | 0.0001823  | 0.0001823  | 0.0001823  |   0.0 |  0.00
Modify  | 0.7024     | 0.7024     | 0.7024     |   0.0 |  0.58
Other   |            | 0.1056     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398333.0 ave      398333 max      398333 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398333
Ave neighs/atom = 99.583250
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 = 253.281826906102, Press = -0.374869035176509
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 
   34000   -15302.447   -15302.447   -15430.734   -15430.734    248.18091    248.18091     59513.02     59513.02   -1290.8495   -1290.8495 
   35000   -15297.085   -15297.085   -15429.845   -15429.845    256.83439    256.83439    59512.615    59512.615   -1035.6951   -1035.6951 
Loop time of 122.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.068 hours/ns, 8.154 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    | 121.63     | 121.63     | 121.63     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20106    | 0.20106    | 0.20106    |   0.0 |  0.16
Output  | 0.00017709 | 0.00017709 | 0.00017709 |   0.0 |  0.00
Modify  | 0.70697    | 0.70697    | 0.70697    |   0.0 |  0.58
Other   |            | 0.1049     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398308.0 ave      398308 max      398308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398308
Ave neighs/atom = 99.577000
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 = 253.246522557451, Press = -1.15465718802568
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 
   35000   -15297.085   -15297.085   -15429.845   -15429.845    256.83439    256.83439    59512.615    59512.615   -1035.6951   -1035.6951 
   36000   -15301.912   -15301.912    -15431.67    -15431.67    251.02645    251.02645    59481.815    59481.815   -273.88976   -273.88976 
Loop time of 126.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.091 hours/ns, 7.916 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    | 125.31     | 125.31     | 125.31     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20059    | 0.20059    | 0.20059    |   0.0 |  0.16
Output  | 0.00017829 | 0.00017829 | 0.00017829 |   0.0 |  0.00
Modify  | 0.70929    | 0.70929    | 0.70929    |   0.0 |  0.56
Other   |            | 0.1043     |            |       |  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:        398365.0 ave      398365 max      398365 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398365
Ave neighs/atom = 99.591250
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 = 253.219508040753, Press = -1.26021053851988
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 
   36000   -15301.912   -15301.912    -15431.67    -15431.67    251.02645    251.02645    59481.815    59481.815   -273.88976   -273.88976 
   37000   -15298.239   -15298.239   -15428.243   -15428.243    251.50074    251.50074    59446.734    59446.734    1353.9355    1353.9355 
Loop time of 131.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.507 hours/ns, 7.609 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.39     | 130.39     | 130.39     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20578    | 0.20578    | 0.20578    |   0.0 |  0.16
Output  | 0.00022138 | 0.00022138 | 0.00022138 |   0.0 |  0.00
Modify  | 0.726      | 0.726      | 0.726      |   0.0 |  0.55
Other   |            | 0.1044     |            |       |  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:        398525.0 ave      398525 max      398525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398525
Ave neighs/atom = 99.631250
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 = 253.16474521494, Press = -1.95530237878797
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 
   37000   -15298.239   -15298.239   -15428.243   -15428.243    251.50074    251.50074    59446.734    59446.734    1353.9355    1353.9355 
   38000   -15299.863   -15299.863   -15432.241   -15432.241    256.09427    256.09427    59443.074    59443.074    962.44598    962.44598 
Loop time of 126.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.119 hours/ns, 7.910 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    | 125.41     | 125.41     | 125.41     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20245    | 0.20245    | 0.20245    |   0.0 |  0.16
Output  | 0.00017679 | 0.00017679 | 0.00017679 |   0.0 |  0.00
Modify  | 0.70985    | 0.70985    | 0.70985    |   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:        398387.0 ave      398387 max      398387 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398387
Ave neighs/atom = 99.596750
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 = 253.162644523435, Press = -1.93158869694248
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 
   38000   -15299.863   -15299.863   -15432.241   -15432.241    256.09427    256.09427    59443.074    59443.074    962.44598    962.44598 
   39000   -15296.505   -15296.505   -15427.372   -15427.372    253.17062    253.17062    59482.406    59482.406    281.27067    281.27067 
Loop time of 119.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.075 hours/ns, 8.398 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    | 118.08     | 118.08     | 118.08     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19503    | 0.19503    | 0.19503    |   0.0 |  0.16
Output  | 0.0001764  | 0.0001764  | 0.0001764  |   0.0 |  0.00
Modify  | 0.69017    | 0.69017    | 0.69017    |   0.0 |  0.58
Other   |            | 0.1048     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398495.0 ave      398495 max      398495 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398495
Ave neighs/atom = 99.623750
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 = 253.197146645239, Press = -2.03900561292829
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 
   39000   -15296.505   -15296.505   -15427.372   -15427.372    253.17062    253.17062    59482.406    59482.406    281.27067    281.27067 
   40000   -15300.705   -15300.705   -15429.421   -15429.421    249.01009    249.01009    59523.522    59523.522   -1416.8017   -1416.8017 
Loop time of 116.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.418 hours/ns, 8.569 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    | 115.72     | 115.72     | 115.72     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1949     | 0.1949     | 0.1949     |   0.0 |  0.17
Output  | 0.00017826 | 0.00017826 | 0.00017826 |   0.0 |  0.00
Modify  | 0.68757    | 0.68757    | 0.68757    |   0.0 |  0.59
Other   |            | 0.1055     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398322.0 ave      398322 max      398322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398322
Ave neighs/atom = 99.580500
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 = 253.168482445111, Press = -1.85892011046124
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 
   40000   -15300.705   -15300.705   -15429.421   -15429.421    249.01009    249.01009    59523.522    59523.522   -1416.8017   -1416.8017 
   41000   -15298.504   -15298.504   -15428.401   -15428.401    251.29622    251.29622     59506.09     59506.09   -670.75902   -670.75902 
Loop time of 125.233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.787 hours/ns, 7.985 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    | 124.21     | 124.21     | 124.21     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20263    | 0.20263    | 0.20263    |   0.0 |  0.16
Output  | 0.00027828 | 0.00027828 | 0.00027828 |   0.0 |  0.00
Modify  | 0.71162    | 0.71162    | 0.71162    |   0.0 |  0.57
Other   |            | 0.1042     |            |       |  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:        398291.0 ave      398291 max      398291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398291
Ave neighs/atom = 99.572750
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 = 253.170068934403, Press = -1.57826957535685
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 
   41000   -15298.504   -15298.504   -15428.401   -15428.401    251.29622    251.29622     59506.09     59506.09   -670.75902   -670.75902 
   42000   -15299.412   -15299.412    -15430.07    -15430.07    252.76713    252.76713    59464.004    59464.004    531.27482    531.27482 
Loop time of 119.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.169 hours/ns, 8.375 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    | 118.39     | 118.39     | 118.39     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20039    | 0.20039    | 0.20039    |   0.0 |  0.17
Output  | 0.00022646 | 0.00022646 | 0.00022646 |   0.0 |  0.00
Modify  | 0.71397    | 0.71397    | 0.71397    |   0.0 |  0.60
Other   |            | 0.1051     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398266.0 ave      398266 max      398266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398266
Ave neighs/atom = 99.566500
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 = 253.145829443525, Press = -2.1291706564495
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 
   42000   -15299.412   -15299.412    -15430.07    -15430.07    252.76713    252.76713    59464.004    59464.004    531.27482    531.27482 
   43000   -15300.334   -15300.334   -15430.357   -15430.357    251.53903    251.53903    59496.726    59496.726   -623.35753   -623.35753 
Loop time of 124.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.627 hours/ns, 8.022 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    | 123.63     | 123.63     | 123.63     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.16
Output  | 0.000225   | 0.000225   | 0.000225   |   0.0 |  0.00
Modify  | 0.71775    | 0.71775    | 0.71775    |   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:        398499.0 ave      398499 max      398499 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398499
Ave neighs/atom = 99.624750
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 = 253.119375552322, Press = -1.73328452643526
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 
   43000   -15300.334   -15300.334   -15430.357   -15430.357    251.53903    251.53903    59496.726    59496.726   -623.35753   -623.35753 
   44000   -15298.738   -15298.738   -15428.829   -15428.829    251.66984    251.66984    59499.165    59499.165   -509.14499   -509.14499 
Loop time of 120.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.366 hours/ns, 8.325 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    | 119.11     | 119.11     | 119.11     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19876    | 0.19876    | 0.19876    |   0.0 |  0.17
Output  | 0.0001767  | 0.0001767  | 0.0001767  |   0.0 |  0.00
Modify  | 0.70102    | 0.70102    | 0.70102    |   0.0 |  0.58
Other   |            | 0.1043     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398466.0 ave      398466 max      398466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398466
Ave neighs/atom = 99.616500
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 = 253.088982153145, Press = -1.49627394859724
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 
   44000   -15298.738   -15298.738   -15428.829   -15428.829    251.66984    251.66984    59499.165    59499.165   -509.14499   -509.14499 
   45000   -15299.469   -15299.469   -15429.613   -15429.613    251.77325    251.77325    59469.983    59469.983    463.57627    463.57627 
Loop time of 124.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.568 hours/ns, 8.036 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    | 123.42     | 123.42     | 123.42     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20151    | 0.20151    | 0.20151    |   0.0 |  0.16
Output  | 0.00022516 | 0.00022516 | 0.00022516 |   0.0 |  0.00
Modify  | 0.71393    | 0.71393    | 0.71393    |   0.0 |  0.57
Other   |            | 0.1053     |            |       |  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:        398360.0 ave      398360 max      398360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398360
Ave neighs/atom = 99.590000
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 = 253.110606640057, Press = -1.04648541744837
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 
   45000   -15299.469   -15299.469   -15429.613   -15429.613    251.77325    251.77325    59469.983    59469.983    463.57627    463.57627 
   46000   -15294.624   -15294.624   -15426.775   -15426.775    255.65384    255.65384    59491.108    59491.108    81.914539    81.914539 
Loop time of 120.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 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    | 119.78     | 119.78     | 119.78     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19988    | 0.19988    | 0.19988    |   0.0 |  0.17
Output  | 0.00022464 | 0.00022464 | 0.00022464 |   0.0 |  0.00
Modify  | 0.70411    | 0.70411    | 0.70411    |   0.0 |  0.58
Other   |            | 0.1045     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398439.0 ave      398439 max      398439 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398439
Ave neighs/atom = 99.609750
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 = 253.137450608559, Press = -0.98977856308869
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 
   46000   -15294.624   -15294.624   -15426.775   -15426.775    255.65384    255.65384    59491.108    59491.108    81.914539    81.914539 
   47000   -15298.624   -15298.624    -15428.92    -15428.92    252.06647    252.06647    59500.374    59500.374   -549.38505   -549.38505 
Loop time of 116.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.475 hours/ns, 8.554 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    | 115.9      | 115.9      | 115.9      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19772    | 0.19772    | 0.19772    |   0.0 |  0.17
Output  | 0.00017706 | 0.00017706 | 0.00017706 |   0.0 |  0.00
Modify  | 0.70231    | 0.70231    | 0.70231    |   0.0 |  0.60
Other   |            | 0.1053     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398273.0 ave      398273 max      398273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398273
Ave neighs/atom = 99.568250
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 = 253.148296826198, Press = -1.23061503190645
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 
   47000   -15298.624   -15298.624    -15428.92    -15428.92    252.06647    252.06647    59500.374    59500.374   -549.38505   -549.38505 
   48000   -15297.742   -15297.742   -15428.637   -15428.637    253.22613    253.22613     59497.82     59497.82   -412.63564   -412.63564 
Loop time of 115.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.095 hours/ns, 8.655 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    | 114.55     | 114.55     | 114.55     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19693    | 0.19693    | 0.19693    |   0.0 |  0.17
Output  | 0.00017874 | 0.00017874 | 0.00017874 |   0.0 |  0.00
Modify  | 0.69222    | 0.69222    | 0.69222    |   0.0 |  0.60
Other   |            | 0.1039     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398313.0 ave      398313 max      398313 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398313
Ave neighs/atom = 99.578250
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 = 253.118012383951, Press = -1.58785828949173
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 
   48000   -15297.742   -15297.742   -15428.637   -15428.637    253.22613    253.22613     59497.82     59497.82   -412.63564   -412.63564 
   49000    -15302.79    -15302.79   -15431.409   -15431.409    248.82184    248.82184    59477.178    59477.178   -98.600857   -98.600857 
Loop time of 115.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.996 hours/ns, 8.682 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    | 114.19     | 114.19     | 114.19     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19695    | 0.19695    | 0.19695    |   0.0 |  0.17
Output  | 0.00018769 | 0.00018769 | 0.00018769 |   0.0 |  0.00
Modify  | 0.6885     | 0.6885     | 0.6885     |   0.0 |  0.60
Other   |            | 0.104      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398340.0 ave      398340 max      398340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398340
Ave neighs/atom = 99.585000
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 = 253.113151045932, Press = -1.27100326598992
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 
   49000    -15302.79    -15302.79   -15431.409   -15431.409    248.82184    248.82184    59477.178    59477.178   -98.600857   -98.600857 
   50000   -15296.255   -15296.255   -15429.007   -15429.007    256.81781    256.81781    59517.604    59517.604   -1132.2378   -1132.2378 
Loop time of 118.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.834 hours/ns, 8.460 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    | 117.2      | 117.2      | 117.2      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19981    | 0.19981    | 0.19981    |   0.0 |  0.17
Output  | 0.00022036 | 0.00022036 | 0.00022036 |   0.0 |  0.00
Modify  | 0.69983    | 0.69983    | 0.69983    |   0.0 |  0.59
Other   |            | 0.1052     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398473.0 ave      398473 max      398473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398473
Ave neighs/atom = 99.618250
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 = 253.079688008249, Press = -0.709941758988071
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 
   50000   -15296.255   -15296.255   -15429.007   -15429.007    256.81781    256.81781    59517.604    59517.604   -1132.2378   -1132.2378 
   51000   -15299.782   -15299.782   -15429.827   -15429.827    251.58049    251.58049    59483.647    59483.647   -130.71206   -130.71206 
Loop time of 114.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.735 hours/ns, 8.753 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    | 113.25     | 113.25     | 113.25     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19724    | 0.19724    | 0.19724    |   0.0 |  0.17
Output  | 0.00017921 | 0.00017921 | 0.00017921 |   0.0 |  0.00
Modify  | 0.69369    | 0.69369    | 0.69369    |   0.0 |  0.61
Other   |            | 0.1052     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398355.0 ave      398355 max      398355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398355
Ave neighs/atom = 99.588750
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 = 253.07957315362, Press = -1.08543601996575
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 
   51000   -15299.782   -15299.782   -15429.827   -15429.827    251.58049    251.58049    59483.647    59483.647   -130.71206   -130.71206 
   52000    -15299.72    -15299.72   -15429.277   -15429.277    250.63576    250.63576    59475.759    59475.759    162.54649    162.54649 
Loop time of 118.237 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.843 hours/ns, 8.458 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    | 117.22     | 117.22     | 117.22     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20022    | 0.20022    | 0.20022    |   0.0 |  0.17
Output  | 0.00017761 | 0.00017761 | 0.00017761 |   0.0 |  0.00
Modify  | 0.71357    | 0.71357    | 0.71357    |   0.0 |  0.60
Other   |            | 0.1054     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398240.0 ave      398240 max      398240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398240
Ave neighs/atom = 99.560000
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 = 253.070947567792, Press = -0.808119592550612
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 
   52000    -15299.72    -15299.72   -15429.277   -15429.277    250.63576    250.63576    59475.759    59475.759    162.54649    162.54649 
   53000   -15292.293   -15292.293   -15424.664   -15424.664    256.08069    256.08069    59509.297    59509.297   -116.24202   -116.24202 
Loop time of 116.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.478 hours/ns, 8.553 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    | 115.92     | 115.92     | 115.92     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19788    | 0.19788    | 0.19788    |   0.0 |  0.17
Output  | 0.00017729 | 0.00017729 | 0.00017729 |   0.0 |  0.00
Modify  | 0.69984    | 0.69984    | 0.69984    |   0.0 |  0.60
Other   |            | 0.1055     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        398350.0 ave      398350 max      398350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 398350
Ave neighs/atom = 99.587500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59482.7445606866

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0