# 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 2.855312466621399*${_u_distance}
variable latticeconst_converted equal 2.855312466621399*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8553124666214
Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125
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 (28.553125 28.553125 28.553125)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553125 28.553125 28.553125)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXCvN4mI/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXCvN4mI/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.8179810057    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8179810057*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8179810057 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_731771351835_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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7960.5529   -7960.5529   -8025.9646   -8025.9646       253.15       253.15    23278.818    23278.818    3001.3067    3001.3067 
    1000    -7892.469    -7892.469   -7951.9353   -7951.9353    230.14063    230.14063    23408.559    23408.559   -2351.3516   -2351.3516 
Loop time of 45.5124 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.898 ns/day, 12.642 hours/ns, 21.972 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    | 44.922     | 44.922     | 44.922     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.30
Output  | 0.00020112 | 0.00020112 | 0.00020112 |   0.0 |  0.00
Modify  | 0.38665    | 0.38665    | 0.38665    |   0.0 |  0.85
Other   |            | 0.0694     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7892.469    -7892.469   -7951.9353   -7951.9353    230.14063    230.14063    23408.559    23408.559   -2351.3516   -2351.3516 
    2000   -7891.7962   -7891.7962   -7956.7704   -7956.7704    251.45682    251.45682    23357.378    23357.378    623.23853    623.23853 
Loop time of 46.5087 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.919 hours/ns, 21.501 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    | 45.889     | 45.889     | 45.889     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13776    | 0.13776    | 0.13776    |   0.0 |  0.30
Output  | 0.00027353 | 0.00027353 | 0.00027353 |   0.0 |  0.00
Modify  | 0.40813    | 0.40813    | 0.40813    |   0.0 |  0.88
Other   |            | 0.07331    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138454.0 ave      138454 max      138454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138454
Ave neighs/atom = 69.227000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7891.7962   -7891.7962   -7956.7704   -7956.7704    251.45682    251.45682    23357.378    23357.378    623.23853    623.23853 
    3000   -7893.2622   -7893.2622   -7955.3323   -7955.3323    240.21764    240.21764    23402.642    23402.642   -2388.4726   -2388.4726 
Loop time of 48.1757 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.793 ns/day, 13.382 hours/ns, 20.757 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    | 47.536     | 47.536     | 47.536     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14294    | 0.14294    | 0.14294    |   0.0 |  0.30
Output  | 0.00019326 | 0.00019326 | 0.00019326 |   0.0 |  0.00
Modify  | 0.42287    | 0.42287    | 0.42287    |   0.0 |  0.88
Other   |            | 0.07371    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138358.0 ave      138358 max      138358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138358
Ave neighs/atom = 69.179000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7893.2622   -7893.2622   -7955.3323   -7955.3323    240.21764    240.21764    23402.642    23402.642   -2388.4726   -2388.4726 
    4000   -7891.1324   -7891.1324   -7957.7234   -7957.7234    257.71387    257.71387    23370.421    23370.421    193.82959    193.82959 
Loop time of 49.2158 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.756 ns/day, 13.671 hours/ns, 20.319 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    | 48.605     | 48.605     | 48.605     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13899    | 0.13899    | 0.13899    |   0.0 |  0.28
Output  | 0.00018348 | 0.00018348 | 0.00018348 |   0.0 |  0.00
Modify  | 0.40251    | 0.40251    | 0.40251    |   0.0 |  0.82
Other   |            | 0.06922    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138064.0 ave      138064 max      138064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138064
Ave neighs/atom = 69.032000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7891.1324   -7891.1324   -7957.7234   -7957.7234    257.71387    257.71387    23370.421    23370.421    193.82959    193.82959 
    5000   -7893.6387   -7893.6387   -7958.6169   -7958.6169    251.47213    251.47213    23357.279    23357.279    952.25358    952.25358 
Loop time of 49.1187 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.759 ns/day, 13.644 hours/ns, 20.359 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    | 48.49      | 48.49      | 48.49      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14132    | 0.14132    | 0.14132    |   0.0 |  0.29
Output  | 0.00015627 | 0.00015627 | 0.00015627 |   0.0 |  0.00
Modify  | 0.4154     | 0.4154     | 0.4154     |   0.0 |  0.85
Other   |            | 0.07157    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138123.0 ave      138123 max      138123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138123
Ave neighs/atom = 69.061500
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 = 253.104970580176, Press = -382.409657064273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7893.6387   -7893.6387   -7958.6169   -7958.6169    251.47213    251.47213    23357.279    23357.279    952.25358    952.25358 
    6000   -7890.6333   -7890.6333   -7957.8436   -7957.8436    260.11071    260.11071    23372.289    23372.289   -247.60644   -247.60644 
Loop time of 51.6846 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 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    | 51.009     | 51.009     | 51.009     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14687    | 0.14687    | 0.14687    |   0.0 |  0.28
Output  | 0.00023508 | 0.00023508 | 0.00023508 |   0.0 |  0.00
Modify  | 0.4563     | 0.4563     | 0.4563     |   0.0 |  0.88
Other   |            | 0.07267    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138083.0 ave      138083 max      138083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138083
Ave neighs/atom = 69.041500
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 = 252.633920733541, Press = -2.5088232979599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7890.6333   -7890.6333   -7957.8436   -7957.8436    260.11071    260.11071    23372.289    23372.289   -247.60644   -247.60644 
    7000   -7891.9418   -7891.9418   -7958.1105   -7958.1105    256.07943    256.07943    23372.309    23372.309   -188.75111   -188.75111 
Loop time of 46.9577 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.044 hours/ns, 21.296 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    | 46.329     | 46.329     | 46.329     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13781    | 0.13781    | 0.13781    |   0.0 |  0.29
Output  | 0.00023408 | 0.00023408 | 0.00023408 |   0.0 |  0.00
Modify  | 0.41929    | 0.41929    | 0.41929    |   0.0 |  0.89
Other   |            | 0.07182    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138200.0 ave      138200 max      138200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138200
Ave neighs/atom = 69.100000
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 = 252.993400633218, Press = -26.0552422434469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7891.9418   -7891.9418   -7958.1105   -7958.1105    256.07943    256.07943    23372.309    23372.309   -188.75111   -188.75111 
    8000   -7893.1728   -7893.1728   -7958.3556   -7958.3556    252.26418    252.26418    23360.011    23360.011    601.50514    601.50514 
Loop time of 45.8061 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.886 ns/day, 12.724 hours/ns, 21.831 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.194     | 45.194     | 45.194     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13468    | 0.13468    | 0.13468    |   0.0 |  0.29
Output  | 0.00019005 | 0.00019005 | 0.00019005 |   0.0 |  0.00
Modify  | 0.40557    | 0.40557    | 0.40557    |   0.0 |  0.89
Other   |            | 0.07153    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138083.0 ave      138083 max      138083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138083
Ave neighs/atom = 69.041500
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 = 253.081534966855, Press = 3.59336150885671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7893.1728   -7893.1728   -7958.3556   -7958.3556    252.26418    252.26418    23360.011    23360.011    601.50514    601.50514 
    9000   -7889.0095   -7889.0095   -7955.7262   -7955.7262     258.2004     258.2004    23389.627    23389.627   -995.28869   -995.28869 
Loop time of 49.7203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.811 hours/ns, 20.113 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.08      | 49.08      | 49.08      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14116    | 0.14116    | 0.14116    |   0.0 |  0.28
Output  | 0.00015184 | 0.00015184 | 0.00015184 |   0.0 |  0.00
Modify  | 0.42749    | 0.42749    | 0.42749    |   0.0 |  0.86
Other   |            | 0.07145    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138120.0 ave      138120 max      138120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138120
Ave neighs/atom = 69.060000
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 = 253.473485751885, Press = -16.0164973250108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7889.0095   -7889.0095   -7955.7262   -7955.7262     258.2004     258.2004    23389.627    23389.627   -995.28869   -995.28869 
   10000   -7892.3744   -7892.3744   -7958.5022   -7958.5022    255.92132    255.92132    23316.197    23316.197    3990.9702    3990.9702 
Loop time of 47.0711 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.075 hours/ns, 21.244 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    | 46.445     | 46.445     | 46.445     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13642    | 0.13642    | 0.13642    |   0.0 |  0.29
Output  | 0.00015174 | 0.00015174 | 0.00015174 |   0.0 |  0.00
Modify  | 0.41779    | 0.41779    | 0.41779    |   0.0 |  0.89
Other   |            | 0.07192    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138149.0 ave      138149 max      138149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138149
Ave neighs/atom = 69.074500
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 = 253.650137985094, Press = -3.39584845531495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7892.3744   -7892.3744   -7958.5022   -7958.5022    255.92132    255.92132    23316.197    23316.197    3990.9702    3990.9702 
   11000   -7891.5841   -7891.5841   -7956.2586   -7956.2586    250.29709    250.29709     23391.11     23391.11   -1778.3431   -1778.3431 
Loop time of 51.9942 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 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    | 51.319     | 51.319     | 51.319     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14688    | 0.14688    | 0.14688    |   0.0 |  0.28
Output  | 0.00015795 | 0.00015795 | 0.00015795 |   0.0 |  0.00
Modify  | 0.45673    | 0.45673    | 0.45673    |   0.0 |  0.88
Other   |            | 0.07146    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138343.0 ave      138343 max      138343 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138343
Ave neighs/atom = 69.171500
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 = 253.776844717789, Press = 0.22165161193407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7891.5841   -7891.5841   -7956.2586   -7956.2586    250.29709    250.29709     23391.11     23391.11   -1778.3431   -1778.3431 
   12000   -7893.9695   -7893.9695   -7958.1866   -7958.1866    248.52678    248.52678    23373.748    23373.748   -403.38293   -403.38293 
Loop time of 50.4106 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.714 ns/day, 14.003 hours/ns, 19.837 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    | 49.781     | 49.781     | 49.781     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1399     | 0.1399     | 0.1399     |   0.0 |  0.28
Output  | 0.00020482 | 0.00020482 | 0.00020482 |   0.0 |  0.00
Modify  | 0.42208    | 0.42208    | 0.42208    |   0.0 |  0.84
Other   |            | 0.06742    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138075.0 ave      138075 max      138075 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138075
Ave neighs/atom = 69.037500
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 = 253.600875643401, Press = -4.31210784475633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7893.9695   -7893.9695   -7958.1866   -7958.1866    248.52678    248.52678    23373.748    23373.748   -403.38293   -403.38293 
   13000   -7889.1799   -7889.1799   -7956.1096   -7956.1096    259.02488    259.02488    23368.978    23368.978    292.12288    292.12288 
Loop time of 45.9405 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.881 ns/day, 12.761 hours/ns, 21.767 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    | 45.395     | 45.395     | 45.395     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.28
Output  | 0.00015774 | 0.00015774 | 0.00015774 |   0.0 |  0.00
Modify  | 0.35782    | 0.35782    | 0.35782    |   0.0 |  0.78
Other   |            | 0.06146    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138047.0 ave      138047 max      138047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138047
Ave neighs/atom = 69.023500
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 = 253.696920721821, Press = -6.20642100571466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7889.1799   -7889.1799   -7956.1096   -7956.1096    259.02488    259.02488    23368.978    23368.978    292.12288    292.12288 
   14000   -7892.9094   -7892.9094   -7958.5229   -7958.5229    253.93107    253.93107    23346.137    23346.137    1448.3343    1448.3343 
Loop time of 45.9485 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 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    | 45.402     | 45.402     | 45.402     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12671    | 0.12671    | 0.12671    |   0.0 |  0.28
Output  | 0.00015826 | 0.00015826 | 0.00015826 |   0.0 |  0.00
Modify  | 0.35798    | 0.35798    | 0.35798    |   0.0 |  0.78
Other   |            | 0.06126    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138182.0 ave      138182 max      138182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138182
Ave neighs/atom = 69.091000
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 = 253.829640592441, Press = 1.00193248995945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7892.9094   -7892.9094   -7958.5229   -7958.5229    253.93107    253.93107    23346.137    23346.137    1448.3343    1448.3343 
   15000   -7889.9138   -7889.9138   -7954.3585   -7954.3585    249.40776    249.40776    23414.882    23414.882   -2997.4609   -2997.4609 
Loop time of 46.5154 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.921 hours/ns, 21.498 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    | 45.97      | 45.97      | 45.97      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12605    | 0.12605    | 0.12605    |   0.0 |  0.27
Output  | 0.00015806 | 0.00015806 | 0.00015806 |   0.0 |  0.00
Modify  | 0.35867    | 0.35867    | 0.35867    |   0.0 |  0.77
Other   |            | 0.06074    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138232.0 ave      138232 max      138232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138232
Ave neighs/atom = 69.116000
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 = 253.86289648462, Press = -2.88770094513466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7889.9138   -7889.9138   -7954.3585   -7954.3585    249.40776    249.40776    23414.882    23414.882   -2997.4609   -2997.4609 
   16000   -7892.8744   -7892.8744   -7959.8634   -7959.8634    259.25426    259.25426    23333.867    23333.867    2164.6578    2164.6578 
Loop time of 46.5334 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 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    | 45.989     | 45.989     | 45.989     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12513    | 0.12513    | 0.12513    |   0.0 |  0.27
Output  | 0.00015756 | 0.00015756 | 0.00015756 |   0.0 |  0.00
Modify  | 0.3585     | 0.3585     | 0.3585     |   0.0 |  0.77
Other   |            | 0.061      |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138092.0 ave      138092 max      138092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138092
Ave neighs/atom = 69.046000
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 = 253.861309617183, Press = -5.57473310971213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7892.8744   -7892.8744   -7959.8634   -7959.8634    259.25426    259.25426    23333.867    23333.867    2164.6578    2164.6578 
   17000   -7892.9813   -7892.9813    -7957.293    -7957.293    248.89291    248.89291    23387.224    23387.224   -1516.0408   -1516.0408 
Loop time of 50.5566 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.709 ns/day, 14.044 hours/ns, 19.780 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    | 49.933     | 49.933     | 49.933     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13898    | 0.13898    | 0.13898    |   0.0 |  0.27
Output  | 0.00016516 | 0.00016516 | 0.00016516 |   0.0 |  0.00
Modify  | 0.41979    | 0.41979    | 0.41979    |   0.0 |  0.83
Other   |            | 0.06497    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138258.0 ave      138258 max      138258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138258
Ave neighs/atom = 69.129000
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 = 253.844369064742, Press = -1.04997391895665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7892.9813   -7892.9813    -7957.293    -7957.293    248.89291    248.89291    23387.224    23387.224   -1516.0408   -1516.0408 
   18000   -7889.7338   -7889.7338   -7957.0306   -7957.0306     260.4457     260.4457    23360.287    23360.287    994.06364    994.06364 
Loop time of 51.8701 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 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    | 51.212     | 51.212     | 51.212     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14325    | 0.14325    | 0.14325    |   0.0 |  0.28
Output  | 0.00015752 | 0.00015752 | 0.00015752 |   0.0 |  0.00
Modify  | 0.4469     | 0.4469     | 0.4469     |   0.0 |  0.86
Other   |            | 0.06731    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138034.0 ave      138034 max      138034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138034
Ave neighs/atom = 69.017000
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 = 253.993529797769, Press = -4.50293676687697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7889.7338   -7889.7338   -7957.0306   -7957.0306     260.4457     260.4457    23360.287    23360.287    994.06364    994.06364 
   19000   -7893.0193   -7893.0193   -7959.5307   -7959.5307    257.40609    257.40609    23347.028    23347.028    1767.5004    1767.5004 
Loop time of 51.8186 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 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    | 51.16      | 51.16      | 51.16      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14507    | 0.14507    | 0.14507    |   0.0 |  0.28
Output  | 0.00018982 | 0.00018982 | 0.00018982 |   0.0 |  0.00
Modify  | 0.44662    | 0.44662    | 0.44662    |   0.0 |  0.86
Other   |            | 0.06717    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138199.0 ave      138199 max      138199 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138199
Ave neighs/atom = 69.099500
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 = 253.990668033733, Press = 2.54382771034707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7893.0193   -7893.0193   -7959.5307   -7959.5307    257.40609    257.40609    23347.028    23347.028    1767.5004    1767.5004 
   20000   -7889.1885   -7889.1885   -7955.4308   -7955.4308    256.36421    256.36421    23425.806    23425.806   -3683.4122   -3683.4122 
Loop time of 51.8434 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 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    | 51.183     | 51.183     | 51.183     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14457    | 0.14457    | 0.14457    |   0.0 |  0.28
Output  | 0.00018977 | 0.00018977 | 0.00018977 |   0.0 |  0.00
Modify  | 0.4479     | 0.4479     | 0.4479     |   0.0 |  0.86
Other   |            | 0.06765    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138214.0 ave      138214 max      138214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138214
Ave neighs/atom = 69.107000
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 = 254.087186170297, Press = -7.21627673519934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7889.1885   -7889.1885   -7955.4308   -7955.4308    256.36421    256.36421    23425.806    23425.806   -3683.4122   -3683.4122 
   21000   -7892.7521   -7892.7521   -7957.5361   -7957.5361    250.72085    250.72085    23341.518    23341.518    2089.3338    2089.3338 
Loop time of 49.7212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 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    | 49.114     | 49.114     | 49.114     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.27
Output  | 0.00015766 | 0.00015766 | 0.00015766 |   0.0 |  0.00
Modify  | 0.40658    | 0.40658    | 0.40658    |   0.0 |  0.82
Other   |            | 0.06396    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137958.0 ave      137958 max      137958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137958
Ave neighs/atom = 68.979000
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 = 254.120877037055, Press = -0.8411940604194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7892.7521   -7892.7521   -7957.5361   -7957.5361    250.72085    250.72085    23341.518    23341.518    2089.3338    2089.3338 
   22000   -7891.0943   -7891.0943   -7956.5094   -7956.5094    253.16319    253.16319    23398.025    23398.025   -1973.4868   -1973.4868 
Loop time of 46.5059 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.918 hours/ns, 21.503 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    | 45.961     | 45.961     | 45.961     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.27
Output  | 0.00015537 | 0.00015537 | 0.00015537 |   0.0 |  0.00
Modify  | 0.35741    | 0.35741    | 0.35741    |   0.0 |  0.77
Other   |            | 0.06072    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138297.0 ave      138297 max      138297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138297
Ave neighs/atom = 69.148500
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 = 254.172996515859, Press = -2.08657569542831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7891.0943   -7891.0943   -7956.5094   -7956.5094    253.16319    253.16319    23398.025    23398.025   -1973.4868   -1973.4868 
   23000   -7891.3209   -7891.3209   -7957.5207   -7957.5207    256.19992    256.19992    23349.326    23349.326    1526.5349    1526.5349 
Loop time of 46.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.911 hours/ns, 21.516 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    | 45.933     | 45.933     | 45.933     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12739    | 0.12739    | 0.12739    |   0.0 |  0.27
Output  | 0.00020283 | 0.00020283 | 0.00020283 |   0.0 |  0.00
Modify  | 0.35654    | 0.35654    | 0.35654    |   0.0 |  0.77
Other   |            | 0.06097    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138034.0 ave      138034 max      138034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138034
Ave neighs/atom = 69.017000
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 = 254.143017246387, Press = -1.57744552528465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7891.3209   -7891.3209   -7957.5207   -7957.5207    256.19992    256.19992    23349.326    23349.326    1526.5349    1526.5349 
   24000   -7890.9495   -7890.9495   -7956.7947   -7956.7947    254.82773    254.82773    23382.656    23382.656   -580.28081   -580.28081 
Loop time of 46.3969 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.888 hours/ns, 21.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.853     | 45.853     | 45.853     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.27
Output  | 0.0001576  | 0.0001576  | 0.0001576  |   0.0 |  0.00
Modify  | 0.35714    | 0.35714    | 0.35714    |   0.0 |  0.77
Other   |            | 0.06076    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138280.0 ave      138280 max      138280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138280
Ave neighs/atom = 69.140000
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 = 254.222963302309, Press = 0.85718000569796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7890.9495   -7890.9495   -7956.7947   -7956.7947    254.82773    254.82773    23382.656    23382.656   -580.28081   -580.28081 
   25000   -7890.5222   -7890.5222   -7957.7081   -7957.7081    260.01672    260.01672    23386.726    23386.726   -989.70222   -989.70222 
Loop time of 46.144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.818 hours/ns, 21.671 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    | 45.599     | 45.599     | 45.599     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12633    | 0.12633    | 0.12633    |   0.0 |  0.27
Output  | 0.00015811 | 0.00015811 | 0.00015811 |   0.0 |  0.00
Modify  | 0.3576     | 0.3576     | 0.3576     |   0.0 |  0.77
Other   |            | 0.06088    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138055.0 ave      138055 max      138055 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138055
Ave neighs/atom = 69.027500
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 = 254.12788647619, Press = -6.39186375078073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7890.5222   -7890.5222   -7957.7081   -7957.7081    260.01672    260.01672    23386.726    23386.726   -989.70222   -989.70222 
   26000   -7895.6047   -7895.6047   -7959.6922   -7959.6922    248.02529    248.02529    23327.737    23327.737    2852.3654    2852.3654 
Loop time of 46.3977 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.888 hours/ns, 21.553 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.854     | 45.854     | 45.854     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.27
Output  | 0.00015332 | 0.00015332 | 0.00015332 |   0.0 |  0.00
Modify  | 0.35565    | 0.35565    | 0.35565    |   0.0 |  0.77
Other   |            | 0.0615     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138045.0 ave      138045 max      138045 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138045
Ave neighs/atom = 69.022500
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 = 253.974389824716, Press = 2.07252024874575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7895.6047   -7895.6047   -7959.6922   -7959.6922    248.02529    248.02529    23327.737    23327.737    2852.3654    2852.3654 
   27000   -7891.1175   -7891.1175   -7956.3527   -7956.3527     252.4668     252.4668    23388.452    23388.452   -1203.0605   -1203.0605 
Loop time of 46.4887 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.914 hours/ns, 21.511 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    | 45.943     | 45.943     | 45.943     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12725    | 0.12725    | 0.12725    |   0.0 |  0.27
Output  | 0.00015735 | 0.00015735 | 0.00015735 |   0.0 |  0.00
Modify  | 0.35749    | 0.35749    | 0.35749    |   0.0 |  0.77
Other   |            | 0.06081    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138201.0 ave      138201 max      138201 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138201
Ave neighs/atom = 69.100500
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 = 253.905963750558, Press = -1.36669434919336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7891.1175   -7891.1175   -7956.3527   -7956.3527     252.4668     252.4668    23388.452    23388.452   -1203.0605   -1203.0605 
   28000    -7893.523    -7893.523   -7959.8931   -7959.8931    256.85927    256.85927    23366.471    23366.471    481.09078    481.09078 
Loop time of 45.9169 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.882 ns/day, 12.755 hours/ns, 21.778 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    | 45.371     | 45.371     | 45.371     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12726    | 0.12726    | 0.12726    |   0.0 |  0.28
Output  | 0.00015681 | 0.00015681 | 0.00015681 |   0.0 |  0.00
Modify  | 0.35739    | 0.35739    | 0.35739    |   0.0 |  0.78
Other   |            | 0.06081    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138018.0 ave      138018 max      138018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138018
Ave neighs/atom = 69.009000
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 = 253.804340352794, Press = -0.677977557716717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -7893.523    -7893.523   -7959.8931   -7959.8931    256.85927    256.85927    23366.471    23366.471    481.09078    481.09078 
   29000   -7891.1165   -7891.1165     -7957.84     -7957.84    258.22716    258.22716    23384.875    23384.875   -994.54787   -994.54787 
Loop time of 43.0469 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.957 hours/ns, 23.230 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    | 42.507     | 42.507     | 42.507     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12258    | 0.12258    | 0.12258    |   0.0 |  0.28
Output  | 0.00015286 | 0.00015286 | 0.00015286 |   0.0 |  0.00
Modify  | 0.35357    | 0.35357    | 0.35357    |   0.0 |  0.82
Other   |            | 0.06338    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137947.0 ave      137947 max      137947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137947
Ave neighs/atom = 68.973500
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 = 253.695068329219, Press = -1.30522739157413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7891.1165   -7891.1165     -7957.84     -7957.84    258.22716    258.22716    23384.875    23384.875   -994.54787   -994.54787 
   30000    -7893.206    -7893.206    -7958.776    -7958.776    253.76238    253.76238    23333.413    23333.413    2581.0286    2581.0286 
Loop time of 41.3355 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.090 ns/day, 11.482 hours/ns, 24.192 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    | 40.798     | 40.798     | 40.798     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.29
Output  | 0.00015374 | 0.00015374 | 0.00015374 |   0.0 |  0.00
Modify  | 0.35156    | 0.35156    | 0.35156    |   0.0 |  0.85
Other   |            | 0.06471    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138146.0 ave      138146 max      138146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138146
Ave neighs/atom = 69.073000
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 = 253.659070925332, Press = -1.46651977365057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7893.206    -7893.206    -7958.776    -7958.776    253.76238    253.76238    23333.413    23333.413    2581.0286    2581.0286 
   31000   -7893.5798   -7893.5798   -7957.4392   -7957.4392    247.14231    247.14231    23402.223    23402.223   -2343.3062   -2343.3062 
Loop time of 44.1483 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.957 ns/day, 12.263 hours/ns, 22.651 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    | 43.602     | 43.602     | 43.602     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12395    | 0.12395    | 0.12395    |   0.0 |  0.28
Output  | 0.00016012 | 0.00016012 | 0.00016012 |   0.0 |  0.00
Modify  | 0.35894    | 0.35894    | 0.35894    |   0.0 |  0.81
Other   |            | 0.06336    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138341.0 ave      138341 max      138341 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138341
Ave neighs/atom = 69.170500
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 = 253.597641481231, Press = 0.656668490226764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7893.5798   -7893.5798   -7957.4392   -7957.4392    247.14231    247.14231    23402.223    23402.223   -2343.3062   -2343.3062 
   32000   -7892.3899   -7892.3899   -7957.0061   -7957.0061    250.07111    250.07111    23367.435    23367.435    10.694972    10.694972 
Loop time of 45.5321 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.898 ns/day, 12.648 hours/ns, 21.963 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    | 44.989     | 44.989     | 44.989     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1257     | 0.1257     | 0.1257     |   0.0 |  0.28
Output  | 0.00020199 | 0.00020199 | 0.00020199 |   0.0 |  0.00
Modify  | 0.35569    | 0.35569    | 0.35569    |   0.0 |  0.78
Other   |            | 0.06161    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137927.0 ave      137927 max      137927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137927
Ave neighs/atom = 68.963500
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 = 253.497810405112, Press = -2.31693195439966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7892.3899   -7892.3899   -7957.0061   -7957.0061    250.07111    250.07111    23367.435    23367.435    10.694972    10.694972 
   33000   -7891.2177   -7891.2177   -7956.1257   -7956.1257    251.20068    251.20068    23375.303    23375.303    146.99478    146.99478 
Loop time of 45.6093 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.894 ns/day, 12.669 hours/ns, 21.925 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    | 45.066     | 45.066     | 45.066     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.27
Output  | 0.00015829 | 0.00015829 | 0.00015829 |   0.0 |  0.00
Modify  | 0.3564     | 0.3564     | 0.3564     |   0.0 |  0.78
Other   |            | 0.06121    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138138.0 ave      138138 max      138138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138138
Ave neighs/atom = 69.069000
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 = 253.427405617548, Press = 0.708778741046038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7891.2177   -7891.2177   -7956.1257   -7956.1257    251.20068    251.20068    23375.303    23375.303    146.99478    146.99478 
   34000   -7894.0677   -7894.0677   -7958.7321   -7958.7321    250.25801    250.25801    23366.828    23366.828    220.21375    220.21375 
Loop time of 45.7082 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.890 ns/day, 12.697 hours/ns, 21.878 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    | 45.166     | 45.166     | 45.166     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12491    | 0.12491    | 0.12491    |   0.0 |  0.27
Output  | 0.00015627 | 0.00015627 | 0.00015627 |   0.0 |  0.00
Modify  | 0.35583    | 0.35583    | 0.35583    |   0.0 |  0.78
Other   |            | 0.06123    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138087.0 ave      138087 max      138087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138087
Ave neighs/atom = 69.043500
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 = 253.342021978487, Press = -1.70649832593727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7894.0677   -7894.0677   -7958.7321   -7958.7321    250.25801    250.25801    23366.828    23366.828    220.21375    220.21375 
   35000   -7893.6919   -7893.6919   -7958.4543   -7958.4543    250.63717    250.63717     23356.43     23356.43      1135.88      1135.88 
Loop time of 45.6481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.893 ns/day, 12.680 hours/ns, 21.907 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    | 45.103     | 45.103     | 45.103     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12573    | 0.12573    | 0.12573    |   0.0 |  0.28
Output  | 0.0001581  | 0.0001581  | 0.0001581  |   0.0 |  0.00
Modify  | 0.35749    | 0.35749    | 0.35749    |   0.0 |  0.78
Other   |            | 0.06145    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138112.0 ave      138112 max      138112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138112
Ave neighs/atom = 69.056000
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 = 253.337154232427, Press = 0.390481988163819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7893.6919   -7893.6919   -7958.4543   -7958.4543    250.63717    250.63717     23356.43     23356.43      1135.88      1135.88 
   36000    -7889.592    -7889.592   -7955.8498   -7955.8498    256.42448    256.42448    23396.305    23396.305    -1456.283    -1456.283 
Loop time of 49.2414 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 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    | 48.626     | 48.626     | 48.626     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13767    | 0.13767    | 0.13767    |   0.0 |  0.28
Output  | 0.00015756 | 0.00015756 | 0.00015756 |   0.0 |  0.00
Modify  | 0.4121     | 0.4121     | 0.4121     |   0.0 |  0.84
Other   |            | 0.06533    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138171.0 ave      138171 max      138171 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138171
Ave neighs/atom = 69.085500
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 = 253.391478442939, Press = -2.30018576085401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -7889.592    -7889.592   -7955.8498   -7955.8498    256.42448    256.42448    23396.305    23396.305    -1456.283    -1456.283 
   37000   -7892.0874   -7892.0874   -7956.3292   -7956.3292    248.62255    248.62255    23338.511    23338.511    2557.4285    2557.4285 
Loop time of 51.5197 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 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    | 50.858     | 50.858     | 50.858     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14557    | 0.14557    | 0.14557    |   0.0 |  0.28
Output  | 0.00015658 | 0.00015658 | 0.00015658 |   0.0 |  0.00
Modify  | 0.4485     | 0.4485     | 0.4485     |   0.0 |  0.87
Other   |            | 0.06719    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137940.0 ave      137940 max      137940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137940
Ave neighs/atom = 68.970000
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 = 253.422235616725, Press = 0.490263075116217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7892.0874   -7892.0874   -7956.3292   -7956.3292    248.62255    248.62255    23338.511    23338.511    2557.4285    2557.4285 
   38000   -7894.4581   -7894.4581   -7959.9429   -7959.9429    253.43286    253.43286    23420.102    23420.102   -3558.0822   -3558.0822 
Loop time of 49.1596 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.758 ns/day, 13.655 hours/ns, 20.342 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    | 48.532     | 48.532     | 48.532     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.28
Output  | 0.00015446 | 0.00015446 | 0.00015446 |   0.0 |  0.00
Modify  | 0.4225     | 0.4225     | 0.4225     |   0.0 |  0.86
Other   |            | 0.06736    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138340.0 ave      138340 max      138340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138340
Ave neighs/atom = 69.170000
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 = 253.45296690866, Press = -1.31305891736078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7894.4581   -7894.4581   -7959.9429   -7959.9429    253.43286    253.43286    23420.102    23420.102   -3558.0822   -3558.0822 
   39000   -7891.1339   -7891.1339   -7956.2388   -7956.2388    251.96257    251.96257     23339.56     23339.56    2334.4206    2334.4206 
Loop time of 45.3842 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.904 ns/day, 12.607 hours/ns, 22.034 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    | 44.801     | 44.801     | 44.801     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1305     | 0.1305     | 0.1305     |   0.0 |  0.29
Output  | 0.00019834 | 0.00019834 | 0.00019834 |   0.0 |  0.00
Modify  | 0.38649    | 0.38649    | 0.38649    |   0.0 |  0.85
Other   |            | 0.06574    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137718.0 ave      137718 max      137718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137718
Ave neighs/atom = 68.859000
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 = 253.425083151499, Press = -1.38641146840833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7891.1339   -7891.1339   -7956.2388   -7956.2388    251.96257    251.96257     23339.56     23339.56    2334.4206    2334.4206 
   40000   -7893.0588   -7893.0588   -7957.6363   -7957.6363    249.92141    249.92141    23387.939    23387.939   -1171.1167   -1171.1167 
Loop time of 51.6506 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.991     | 50.991     | 50.991     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14429    | 0.14429    | 0.14429    |   0.0 |  0.28
Output  | 0.00015802 | 0.00015802 | 0.00015802 |   0.0 |  0.00
Modify  | 0.44785    | 0.44785    | 0.44785    |   0.0 |  0.87
Other   |            | 0.06768    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138331.0 ave      138331 max      138331 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138331
Ave neighs/atom = 69.165500
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 = 253.412453269789, Press = -0.622213060264161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7893.0588   -7893.0588   -7957.6363   -7957.6363    249.92141    249.92141    23387.939    23387.939   -1171.1167   -1171.1167 
   41000   -7888.2924   -7888.2924   -7955.5351   -7955.5351    260.23621    260.23621    23377.227    23377.227    59.794076    59.794076 
Loop time of 51.3757 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.682 ns/day, 14.271 hours/ns, 19.464 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    | 50.714     | 50.714     | 50.714     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14445    | 0.14445    | 0.14445    |   0.0 |  0.28
Output  | 0.00015414 | 0.00015414 | 0.00015414 |   0.0 |  0.00
Modify  | 0.44944    | 0.44944    | 0.44944    |   0.0 |  0.87
Other   |            | 0.06737    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138036.0 ave      138036 max      138036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138036
Ave neighs/atom = 69.018000
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 = 253.437943117893, Press = -1.29829117765807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -7888.2924   -7888.2924   -7955.5351   -7955.5351    260.23621    260.23621    23377.227    23377.227    59.794076    59.794076 
   42000   -7893.4862   -7893.4862   -7957.4314   -7957.4314    247.47445    247.47445    23372.014    23372.014   -53.320748   -53.320748 
Loop time of 51.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.683 ns/day, 14.261 hours/ns, 19.478 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    | 50.683     | 50.683     | 50.683     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1448     | 0.1448     | 0.1448     |   0.0 |  0.28
Output  | 0.00015588 | 0.00015588 | 0.00015588 |   0.0 |  0.00
Modify  | 0.44672    | 0.44672    | 0.44672    |   0.0 |  0.87
Other   |            | 0.06668    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138153.0 ave      138153 max      138153 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138153
Ave neighs/atom = 69.076500
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 = 253.468860590057, Press = 1.01117856705541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -7893.4862   -7893.4862   -7957.4314   -7957.4314    247.47445    247.47445    23372.014    23372.014   -53.320748   -53.320748 
   43000   -7890.0958   -7890.0958   -7957.0485   -7957.0485    259.11391    259.11391    23381.832    23381.832   -327.56347   -327.56347 
Loop time of 51.347 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.683 ns/day, 14.263 hours/ns, 19.475 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    | 50.687     | 50.687     | 50.687     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14476    | 0.14476    | 0.14476    |   0.0 |  0.28
Output  | 0.00018831 | 0.00018831 | 0.00018831 |   0.0 |  0.00
Modify  | 0.44802    | 0.44802    | 0.44802    |   0.0 |  0.87
Other   |            | 0.06723    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138155.0 ave      138155 max      138155 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138155
Ave neighs/atom = 69.077500
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 = 253.503225740022, Press = -2.32456186716893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -7890.0958   -7890.0958   -7957.0485   -7957.0485    259.11391    259.11391    23381.832    23381.832   -327.56347   -327.56347 
   44000   -7893.8502   -7893.8502   -7959.7808   -7959.7808    255.15808    255.15808    23330.032    23330.032    2812.6987    2812.6987 
Loop time of 51.9128 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.664 ns/day, 14.420 hours/ns, 19.263 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.246     | 51.246     | 51.246     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14654    | 0.14654    | 0.14654    |   0.0 |  0.28
Output  | 0.0001574  | 0.0001574  | 0.0001574  |   0.0 |  0.00
Modify  | 0.45231    | 0.45231    | 0.45231    |   0.0 |  0.87
Other   |            | 0.06758    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138116.0 ave      138116 max      138116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138116
Ave neighs/atom = 69.058000
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 = 253.531352432982, Press = 2.5677957332866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -7893.8502   -7893.8502   -7959.7808   -7959.7808    255.15808    255.15808    23330.032    23330.032    2812.6987    2812.6987 
   45000   -7891.9459   -7891.9459   -7956.9708   -7956.9708    251.65297    251.65297    23388.368    23388.368   -1106.3804   -1106.3804 
Loop time of 52.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.464 hours/ns, 19.205 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.39      | 51.39      | 51.39      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14759    | 0.14759    | 0.14759    |   0.0 |  0.28
Output  | 0.00019241 | 0.00019241 | 0.00019241 |   0.0 |  0.00
Modify  | 0.46274    | 0.46274    | 0.46274    |   0.0 |  0.89
Other   |            | 0.06862    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138215.0 ave      138215 max      138215 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138215
Ave neighs/atom = 69.107500
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 = 253.52263498753, Press = -1.51118625122215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -7891.9459   -7891.9459   -7956.9708   -7956.9708    251.65297    251.65297    23388.368    23388.368   -1106.3804   -1106.3804 
   46000   -7891.6637   -7891.6637   -7956.4141   -7956.4141    250.59059    250.59059    23354.108    23354.108     1401.942     1401.942 
Loop time of 51.819 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.155     | 51.155     | 51.155     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14566    | 0.14566    | 0.14566    |   0.0 |  0.28
Output  | 0.00016097 | 0.00016097 | 0.00016097 |   0.0 |  0.00
Modify  | 0.45131    | 0.45131    | 0.45131    |   0.0 |  0.87
Other   |            | 0.06719    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138131.0 ave      138131 max      138131 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138131
Ave neighs/atom = 69.065500
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 = 253.460472348946, Press = -0.0261327558660983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -7891.6637   -7891.6637   -7956.4141   -7956.4141    250.59059    250.59059    23354.108    23354.108     1401.942     1401.942 
   47000   -7891.6404   -7891.6404   -7958.1053   -7958.1053    257.22597    257.22597    23379.215    23379.215   -350.28878   -350.28878 
Loop time of 43.8287 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.971 ns/day, 12.175 hours/ns, 22.816 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    | 43.273     | 43.273     | 43.273     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12513    | 0.12513    | 0.12513    |   0.0 |  0.29
Output  | 0.00016342 | 0.00016342 | 0.00016342 |   0.0 |  0.00
Modify  | 0.36608    | 0.36608    | 0.36608    |   0.0 |  0.84
Other   |            | 0.06443    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138255.0 ave      138255 max      138255 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138255
Ave neighs/atom = 69.127500
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 = 253.427085299574, Press = 0.146761539639417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -7891.6404   -7891.6404   -7958.1053   -7958.1053    257.22597    257.22597    23379.215    23379.215   -350.28878   -350.28878 
   48000   -7892.1095   -7892.1095   -7957.2362   -7957.2362    252.04701    252.04701    23390.834    23390.834   -1214.0231   -1214.0231 
Loop time of 45.987 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.879 ns/day, 12.774 hours/ns, 21.745 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    | 45.441     | 45.441     | 45.441     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12632    | 0.12632    | 0.12632    |   0.0 |  0.27
Output  | 0.00015896 | 0.00015896 | 0.00015896 |   0.0 |  0.00
Modify  | 0.35854    | 0.35854    | 0.35854    |   0.0 |  0.78
Other   |            | 0.06138    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138036.0 ave      138036 max      138036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138036
Ave neighs/atom = 69.018000
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 = 253.379402027284, Press = -0.841839461848844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -7892.1095   -7892.1095   -7957.2362   -7957.2362    252.04701    252.04701    23390.834    23390.834   -1214.0231   -1214.0231 
   49000   -7893.4793   -7893.4793   -7957.9624   -7957.9624    249.55639    249.55639    23370.688    23370.688   -2.1191699   -2.1191699 
Loop time of 46.0386 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.877 ns/day, 12.789 hours/ns, 21.721 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    | 45.492     | 45.492     | 45.492     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12624    | 0.12624    | 0.12624    |   0.0 |  0.27
Output  | 0.00015649 | 0.00015649 | 0.00015649 |   0.0 |  0.00
Modify  | 0.35891    | 0.35891    | 0.35891    |   0.0 |  0.78
Other   |            | 0.06157    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138007.0 ave      138007 max      138007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138007
Ave neighs/atom = 69.003500
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 = 253.366097650335, Press = -0.124354402583173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -7893.4793   -7893.4793   -7957.9624   -7957.9624    249.55639    249.55639    23370.688    23370.688   -2.1191699   -2.1191699 
   50000   -7890.9082   -7890.9082   -7955.4327   -7955.4327    249.71624    249.71624    23363.556    23363.556    833.58026    833.58026 
Loop time of 46.0543 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.793 hours/ns, 21.713 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    | 45.507     | 45.507     | 45.507     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12715    | 0.12715    | 0.12715    |   0.0 |  0.28
Output  | 0.00015704 | 0.00015704 | 0.00015704 |   0.0 |  0.00
Modify  | 0.35838    | 0.35838    | 0.35838    |   0.0 |  0.78
Other   |            | 0.06189    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138154.0 ave      138154 max      138154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138154
Ave neighs/atom = 69.077000
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 = 253.331485501236, Press = -0.613101919539363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -7890.9082   -7890.9082   -7955.4327   -7955.4327    249.71624    249.71624    23363.556    23363.556    833.58026    833.58026 
   51000   -7892.7342   -7892.7342   -7958.0641   -7958.0641    252.83339    252.83339    23389.131    23389.131   -1168.8779   -1168.8779 
Loop time of 46.0629 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 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    | 45.515     | 45.515     | 45.515     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.28
Output  | 0.0001589  | 0.0001589  | 0.0001589  |   0.0 |  0.00
Modify  | 0.35895    | 0.35895    | 0.35895    |   0.0 |  0.78
Other   |            | 0.06109    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138350.0 ave      138350 max      138350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138350
Ave neighs/atom = 69.175000
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 = 253.32642537374, Press = 0.286724990006752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -7892.7342   -7892.7342   -7958.0641   -7958.0641    252.83339    252.83339    23389.131    23389.131   -1168.8779   -1168.8779 
   52000   -7889.1908   -7889.1908   -7955.8375   -7955.8375    257.92973    257.92973    23379.904    23379.904   -220.86495   -220.86495 
Loop time of 46.0813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.875 ns/day, 12.800 hours/ns, 21.701 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    | 45.535     | 45.535     | 45.535     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12761    | 0.12761    | 0.12761    |   0.0 |  0.28
Output  | 0.00015883 | 0.00015883 | 0.00015883 |   0.0 |  0.00
Modify  | 0.35747    | 0.35747    | 0.35747    |   0.0 |  0.78
Other   |            | 0.06121    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137901.0 ave      137901 max      137901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137901
Ave neighs/atom = 68.950500
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 = 253.356626948018, Press = -1.61155317688268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -7889.1908   -7889.1908   -7955.8375   -7955.8375    257.92973    257.92973    23379.904    23379.904   -220.86495   -220.86495 
   53000   -7893.3676   -7893.3676   -7958.7022   -7958.7022     252.8519     252.8519     23353.73     23353.73    1267.1604    1267.1604 
Loop time of 46.1212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.873 ns/day, 12.811 hours/ns, 21.682 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    | 45.571     | 45.571     | 45.571     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12664    | 0.12664    | 0.12664    |   0.0 |  0.27
Output  | 0.00015683 | 0.00015683 | 0.00015683 |   0.0 |  0.00
Modify  | 0.3618     | 0.3618     | 0.3618     |   0.0 |  0.78
Other   |            | 0.06171    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138092.0 ave      138092 max      138092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138092
Ave neighs/atom = 69.046000
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 = 253.367580146676, Press = 1.28398771738617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -7893.3676   -7893.3676   -7958.7022   -7958.7022     252.8519     252.8519     23353.73     23353.73    1267.1604    1267.1604 
   54000   -7890.5291   -7890.5291   -7956.5205   -7956.5205     255.3935     255.3935    23391.839    23391.839    -1403.804    -1403.804 
Loop time of 45.9374 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.881 ns/day, 12.760 hours/ns, 21.769 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    | 45.393     | 45.393     | 45.393     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.27
Output  | 0.00015774 | 0.00015774 | 0.00015774 |   0.0 |  0.00
Modify  | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.78
Other   |            | 0.0618     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138274.0 ave      138274 max      138274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138274
Ave neighs/atom = 69.137000
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 = 253.35889521202, Press = -0.766365970201478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -7890.5291   -7890.5291   -7956.5205   -7956.5205     255.3935     255.3935    23391.839    23391.839    -1403.804    -1403.804 
   55000   -7895.3745   -7895.3745    -7959.408    -7959.408     247.8163     247.8163    23363.361    23363.361    450.72207    450.72207 
Loop time of 46.4089 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.891 hours/ns, 21.548 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    | 45.864     | 45.864     | 45.864     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12626    | 0.12626    | 0.12626    |   0.0 |  0.27
Output  | 0.00015798 | 0.00015798 | 0.00015798 |   0.0 |  0.00
Modify  | 0.35721    | 0.35721    | 0.35721    |   0.0 |  0.77
Other   |            | 0.06112    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138105.0 ave      138105 max      138105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138105
Ave neighs/atom = 69.052500
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 = 253.319032645291, Press = -0.350331091678668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -7895.3745   -7895.3745    -7959.408    -7959.408     247.8163     247.8163    23363.361    23363.361    450.72207    450.72207 
   56000   -7891.9391   -7891.9391   -7957.5066   -7957.5066      253.753      253.753    23376.401    23376.401   -320.62477   -320.62477 
Loop time of 46.0163 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.878 ns/day, 12.782 hours/ns, 21.731 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    | 45.47      | 45.47      | 45.47      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12733    | 0.12733    | 0.12733    |   0.0 |  0.28
Output  | 0.00015593 | 0.00015593 | 0.00015593 |   0.0 |  0.00
Modify  | 0.35811    | 0.35811    | 0.35811    |   0.0 |  0.78
Other   |            | 0.0611     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137997.0 ave      137997 max      137997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137997
Ave neighs/atom = 68.998500
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 = 253.29207775904, Press = -1.22548424410983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -7891.9391   -7891.9391   -7957.5066   -7957.5066      253.753      253.753    23376.401    23376.401   -320.62477   -320.62477 
   57000   -7890.1732   -7890.1732   -7956.4399   -7956.4399    256.45907    256.45907    23350.155    23350.155    1684.2267    1684.2267 
Loop time of 46.0072 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.878 ns/day, 12.780 hours/ns, 21.736 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    | 45.461     | 45.461     | 45.461     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1271     | 0.1271     | 0.1271     |   0.0 |  0.28
Output  | 0.00015684 | 0.00015684 | 0.00015684 |   0.0 |  0.00
Modify  | 0.35783    | 0.35783    | 0.35783    |   0.0 |  0.78
Other   |            | 0.06083    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138159.0 ave      138159 max      138159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138159
Ave neighs/atom = 69.079500
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 = 253.261121506387, Press = 0.808102075291676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -7890.1732   -7890.1732   -7956.4399   -7956.4399    256.45907    256.45907    23350.155    23350.155    1684.2267    1684.2267 
   58000   -7895.0565   -7895.0565   -7960.3067   -7960.3067    252.52481    252.52481    23390.545    23390.545   -1498.3157   -1498.3157 
Loop time of 46.0843 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.875 ns/day, 12.801 hours/ns, 21.699 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    | 45.538     | 45.538     | 45.538     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.28
Output  | 0.00015644 | 0.00015644 | 0.00015644 |   0.0 |  0.00
Modify  | 0.35765    | 0.35765    | 0.35765    |   0.0 |  0.78
Other   |            | 0.06122    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138406.0 ave      138406 max      138406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138406
Ave neighs/atom = 69.203000
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 = 253.247963209085, Press = -0.715128734210548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -7895.0565   -7895.0565   -7960.3067   -7960.3067    252.52481    252.52481    23390.545    23390.545   -1498.3157   -1498.3157 
   59000   -7891.9716   -7891.9716   -7957.1435   -7957.1435    252.22198    252.22198    23371.565    23371.565   -29.819422   -29.819422 
Loop time of 45.9686 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.769 hours/ns, 21.754 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    | 45.424     | 45.424     | 45.424     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12627    | 0.12627    | 0.12627    |   0.0 |  0.27
Output  | 0.00015731 | 0.00015731 | 0.00015731 |   0.0 |  0.00
Modify  | 0.35711    | 0.35711    | 0.35711    |   0.0 |  0.78
Other   |            | 0.06088    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137927.0 ave      137927 max      137927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137927
Ave neighs/atom = 68.963500
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 = 253.197482516992, Press = -0.217478299330503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -7891.9716   -7891.9716   -7957.1435   -7957.1435    252.22198    252.22198    23371.565    23371.565   -29.819422   -29.819422 
   60000   -7895.2983   -7895.2983   -7958.0765   -7958.0765    242.95818    242.95818    23364.034    23364.034    287.92538    287.92538 
Loop time of 46.0854 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.875 ns/day, 12.802 hours/ns, 21.699 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    | 45.541     | 45.541     | 45.541     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12644    | 0.12644    | 0.12644    |   0.0 |  0.27
Output  | 0.00015742 | 0.00015742 | 0.00015742 |   0.0 |  0.00
Modify  | 0.35708    | 0.35708    | 0.35708    |   0.0 |  0.77
Other   |            | 0.0608     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138224.0 ave      138224 max      138224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138224
Ave neighs/atom = 69.112000
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 = 253.185763881486, Press = -0.596647064675468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -7895.2983   -7895.2983   -7958.0765   -7958.0765    242.95818    242.95818    23364.034    23364.034    287.92538    287.92538 
   61000   -7890.5957   -7890.5957   -7957.1489   -7957.1489    257.56776    257.56776    23374.871    23374.871   -97.491283   -97.491283 
Loop time of 46.1071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.874 ns/day, 12.808 hours/ns, 21.689 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    | 45.562     | 45.562     | 45.562     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.27
Output  | 0.00015779 | 0.00015779 | 0.00015779 |   0.0 |  0.00
Modify  | 0.35804    | 0.35804    | 0.35804    |   0.0 |  0.78
Other   |            | 0.06108    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138155.0 ave      138155 max      138155 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138155
Ave neighs/atom = 69.077500
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
23371.7875570894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0