# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
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 (28.553246 28.553246 28.553246)
  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 (28.553246 28.553246 28.553246)
  create_atoms CPU = 0.001 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-XXXXXXjhGbO7/FeCr_d.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXjhGbO7/FeCr_s.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 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_237089298463_001#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   -8174.2907   -8174.2907   -8244.8702   -8244.8702       273.15       273.15    23279.115    23279.115    3238.4485    3238.4485 
    1000    -8099.708    -8099.708    -8164.741    -8164.741    251.68434    251.68434    23390.613    23390.613    -2461.284    -2461.284 
Loop time of 18.8055 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.594 ns/day, 5.224 hours/ns, 53.176 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.561     | 18.561     | 18.561     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047698   | 0.047698   | 0.047698   |   0.0 |  0.25
Output  | 0.00035423 | 0.00035423 | 0.00035423 |   0.0 |  0.00
Modify  | 0.168      | 0.168      | 0.168      |   0.0 |  0.89
Other   |            | 0.02888    |            |       |  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    -8099.708    -8099.708    -8164.741    -8164.741    251.68434    251.68434    23390.613    23390.613    -2461.284    -2461.284 
    2000   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47916    282.47916     23393.17     23393.17   -3126.3201   -3126.3201 
Loop time of 19.1261 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.517 ns/day, 5.313 hours/ns, 52.285 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.873     | 18.873     | 18.873     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056845   | 0.056845   | 0.056845   |   0.0 |  0.30
Output  | 0.00014237 | 0.00014237 | 0.00014237 |   0.0 |  0.00
Modify  | 0.1723     | 0.1723     | 0.1723     |   0.0 |  0.90
Other   |            | 0.02354    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138828.0 ave      138828 max      138828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138828
Ave neighs/atom = 69.414000
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   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47916    282.47916     23393.17     23393.17   -3126.3201   -3126.3201 
    3000   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91209    252.91209    23356.227    23356.227     18.09208     18.09208 
Loop time of 18.9033 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.571 ns/day, 5.251 hours/ns, 52.901 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.674     | 18.674     | 18.674     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056785   | 0.056785   | 0.056785   |   0.0 |  0.30
Output  | 0.00011782 | 0.00011782 | 0.00011782 |   0.0 |  0.00
Modify  | 0.14217    | 0.14217    | 0.14217    |   0.0 |  0.75
Other   |            | 0.03025    |            |       |  0.16

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:        138283.0 ave      138283 max      138283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138283
Ave neighs/atom = 69.141500
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   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91209    252.91209    23356.227    23356.227     18.09208     18.09208 
    4000   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.029    23382.029   -2020.2602   -2020.2602 
Loop time of 17.9039 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.69      | 17.69      | 17.69      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042999   | 0.042999   | 0.042999   |   0.0 |  0.24
Output  | 0.00012485 | 0.00012485 | 0.00012485 |   0.0 |  0.00
Modify  | 0.14785    | 0.14785    | 0.14785    |   0.0 |  0.83
Other   |            | 0.02319    |            |       |  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:        138603.0 ave      138603 max      138603 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138603
Ave neighs/atom = 69.301500
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   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.029    23382.029   -2020.2602   -2020.2602 
    5000   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.32781   -306.32781 
Loop time of 18.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.784 ns/day, 5.017 hours/ns, 55.371 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    | 17.842     | 17.842     | 17.842     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043239   | 0.043239   | 0.043239   |   0.0 |  0.24
Output  | 0.00016884 | 0.00016884 | 0.00016884 |   0.0 |  0.00
Modify  | 0.15006    | 0.15006    | 0.15006    |   0.0 |  0.83
Other   |            | 0.02422    |            |       |  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:        138394.0 ave      138394 max      138394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138394
Ave neighs/atom = 69.197000
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 = 274.858801725735, Press = 316.088032936914
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   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.32781   -306.32781 
    6000   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01861    278.01861    23369.811    23369.811   -979.42071   -979.42071 
Loop time of 18.3908 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.698 ns/day, 5.109 hours/ns, 54.375 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    | 18.163     | 18.163     | 18.163     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044145   | 0.044145   | 0.044145   |   0.0 |  0.24
Output  | 8.887e-05  | 8.887e-05  | 8.887e-05  |   0.0 |  0.00
Modify  | 0.15923    | 0.15923    | 0.15923    |   0.0 |  0.87
Other   |            | 0.02398    |            |       |  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:        138282.0 ave      138282 max      138282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138282
Ave neighs/atom = 69.141000
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 = 272.225565573563, Press = 38.096021267261
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   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01861    278.01861    23369.811    23369.811   -979.42071   -979.42071 
    7000   -8102.6444   -8102.6444   -8173.6103   -8173.6103    274.64501    274.64501    23384.869    23384.869   -1993.8765   -1993.8765 
Loop time of 18.0163 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.005 hours/ns, 55.505 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    | 17.799     | 17.799     | 17.799     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042249   | 0.042249   | 0.042249   |   0.0 |  0.23
Output  | 9.2316e-05 | 9.2316e-05 | 9.2316e-05 |   0.0 |  0.00
Modify  | 0.15194    | 0.15194    | 0.15194    |   0.0 |  0.84
Other   |            | 0.02317    |            |       |  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:        138525.0 ave      138525 max      138525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138525
Ave neighs/atom = 69.262500
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 = 272.059218974359, Press = -0.968769981208651
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   -8102.6444   -8102.6444   -8173.6103   -8173.6103    274.64501    274.64501    23384.869    23384.869   -1993.8765   -1993.8765 
    8000   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51413    272.51413    23378.117    23378.117   -1561.9495   -1561.9495 
Loop time of 17.9866 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.597 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    | 17.766     | 17.766     | 17.766     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04283    | 0.04283    | 0.04283    |   0.0 |  0.24
Output  | 9.4374e-05 | 9.4374e-05 | 9.4374e-05 |   0.0 |  0.00
Modify  | 0.15393    | 0.15393    | 0.15393    |   0.0 |  0.86
Other   |            | 0.02346    |            |       |  0.13

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:        138026.0 ave      138026 max      138026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138026
Ave neighs/atom = 69.013000
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 = 272.442713526599, Press = -18.4225797401492
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   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51413    272.51413    23378.117    23378.117   -1561.9495   -1561.9495 
    9000   -8096.9365   -8096.9365   -8171.0968   -8171.0968    287.00791    287.00791    23342.481    23342.481    734.78776    734.78776 
Loop time of 17.9589 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.811 ns/day, 4.989 hours/ns, 55.683 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    | 17.742     | 17.742     | 17.742     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042311   | 0.042311   | 0.042311   |   0.0 |  0.24
Output  | 9.1306e-05 | 9.1306e-05 | 9.1306e-05 |   0.0 |  0.00
Modify  | 0.15146    | 0.15146    | 0.15146    |   0.0 |  0.84
Other   |            | 0.02277    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5468.00 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138373.0 ave      138373 max      138373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138373
Ave neighs/atom = 69.186500
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 = 272.828613650075, Press = -4.59807497616582
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   -8096.9365   -8096.9365   -8171.0968   -8171.0968    287.00791    287.00791    23342.481    23342.481    734.78776    734.78776 
   10000   -8100.7695   -8100.7695   -8170.6776   -8170.6776    270.55126    270.55126    23310.922    23310.922    2967.0419    2967.0419 
Loop time of 18.1064 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.772 ns/day, 5.030 hours/ns, 55.229 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    | 17.88      | 17.88      | 17.88      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04334    | 0.04334    | 0.04334    |   0.0 |  0.24
Output  | 8.632e-05  | 8.632e-05  | 8.632e-05  |   0.0 |  0.00
Modify  | 0.15801    | 0.15801    | 0.15801    |   0.0 |  0.87
Other   |            | 0.02498    |            |       |  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:        138523.0 ave      138523 max      138523 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138523
Ave neighs/atom = 69.261500
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 = 272.681971584562, Press = 15.1638523459108
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   -8100.7695   -8100.7695   -8170.6776   -8170.6776    270.55126    270.55126    23310.922    23310.922    2967.0419    2967.0419 
   11000   -8098.6712   -8098.6712   -8170.3705   -8170.3705     277.4839     277.4839    23332.153    23332.153    1365.5284    1365.5284 
Loop time of 18.5227 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.665 ns/day, 5.145 hours/ns, 53.988 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    | 18.286     | 18.286     | 18.286     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044976   | 0.044976   | 0.044976   |   0.0 |  0.24
Output  | 0.00012345 | 0.00012345 | 0.00012345 |   0.0 |  0.00
Modify  | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.89
Other   |            | 0.02641    |            |       |  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:        138735.0 ave      138735 max      138735 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138735
Ave neighs/atom = 69.367500
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 = 272.813908759203, Press = 15.4987444236192
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   -8098.6712   -8098.6712   -8170.3705   -8170.3705     277.4839     277.4839    23332.153    23332.153    1365.5284    1365.5284 
   12000   -8098.1941   -8098.1941   -8171.3555   -8171.3555     283.1421     283.1421    23352.829    23352.829   -72.575707   -72.575707 
Loop time of 18.5352 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.661 ns/day, 5.149 hours/ns, 53.951 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    | 18.298     | 18.298     | 18.298     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04587    | 0.04587    | 0.04587    |   0.0 |  0.25
Output  | 9.5073e-05 | 9.5073e-05 | 9.5073e-05 |   0.0 |  0.00
Modify  | 0.16501    | 0.16501    | 0.16501    |   0.0 |  0.89
Other   |            | 0.02589    |            |       |  0.14

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:        138606.0 ave      138606 max      138606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138606
Ave neighs/atom = 69.303000
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 = 272.968425417239, Press = 11.6378163818118
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   -8098.1941   -8098.1941   -8171.3555   -8171.3555     283.1421     283.1421    23352.829    23352.829   -72.575707   -72.575707 
   13000   -8099.2053   -8099.2053   -8170.1014   -8170.1014    274.37512    274.37512    23351.545    23351.545    231.84591    231.84591 
Loop time of 19.153 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.511 ns/day, 5.320 hours/ns, 52.211 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.891     | 18.891     | 18.891     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050465   | 0.050465   | 0.050465   |   0.0 |  0.26
Output  | 0.00010406 | 0.00010406 | 0.00010406 |   0.0 |  0.00
Modify  | 0.18184    | 0.18184    | 0.18184    |   0.0 |  0.95
Other   |            | 0.03009    |            |       |  0.16

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:        138495.0 ave      138495 max      138495 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138495
Ave neighs/atom = 69.247500
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 = 273.349610551289, Press = 8.42331611267443
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   -8099.2053   -8099.2053   -8170.1014   -8170.1014    274.37512    274.37512    23351.545    23351.545    231.84591    231.84591 
   14000   -8098.0153   -8098.0153   -8168.8093   -8168.8093    273.97998    273.97998    23355.651    23355.651   -9.6752802   -9.6752802 
Loop time of 18.6034 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.644 ns/day, 5.168 hours/ns, 53.754 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    | 18.367     | 18.367     | 18.367     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045226   | 0.045226   | 0.045226   |   0.0 |  0.24
Output  | 0.00010089 | 0.00010089 | 0.00010089 |   0.0 |  0.00
Modify  | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.89
Other   |            | 0.02572    |            |       |  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:        138487.0 ave      138487 max      138487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138487
Ave neighs/atom = 69.243500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.408186981609, Press = 5.87741370654116
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   -8098.0153   -8098.0153   -8168.8093   -8168.8093    273.97998    273.97998    23355.651    23355.651   -9.6752802   -9.6752802 
   15000   -8099.5919   -8099.5919   -8168.9649   -8168.9649    268.48096    268.48096    23369.991    23369.991   -935.79935   -935.79935 
Loop time of 18.7133 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.617 ns/day, 5.198 hours/ns, 53.438 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    | 18.469     | 18.469     | 18.469     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047637   | 0.047637   | 0.047637   |   0.0 |  0.25
Output  | 6.7608e-05 | 6.7608e-05 | 6.7608e-05 |   0.0 |  0.00
Modify  | 0.17019    | 0.17019    | 0.17019    |   0.0 |  0.91
Other   |            | 0.02676    |            |       |  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:        138576.0 ave      138576 max      138576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138576
Ave neighs/atom = 69.288000
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 = 273.639677025587, Press = 6.89321160093918
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   -8099.5919   -8099.5919   -8168.9649   -8168.9649    268.48096    268.48096    23369.991    23369.991   -935.79935   -935.79935 
   16000   -8099.9347   -8099.9347    -8168.505    -8168.505    265.37389    265.37389    23393.265    23393.265   -2605.9993   -2605.9993 
Loop time of 19.1266 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.517 ns/day, 5.313 hours/ns, 52.283 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    | 18.863     | 18.863     | 18.863     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051528   | 0.051528   | 0.051528   |   0.0 |  0.27
Output  | 9.9486e-05 | 9.9486e-05 | 9.9486e-05 |   0.0 |  0.00
Modify  | 0.18227    | 0.18227    | 0.18227    |   0.0 |  0.95
Other   |            | 0.02987    |            |       |  0.16

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:        138456.0 ave      138456 max      138456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138456
Ave neighs/atom = 69.228000
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 = 273.569263252684, Press = 7.64048123108003
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   -8099.9347   -8099.9347    -8168.505    -8168.505    265.37389    265.37389    23393.265    23393.265   -2605.9993   -2605.9993 
   17000   -8100.4091   -8100.4091   -8170.8901   -8170.8901    272.76879    272.76879    23407.202    23407.202    -3520.236    -3520.236 
Loop time of 18.764 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.605 ns/day, 5.212 hours/ns, 53.294 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    | 18.514     | 18.514     | 18.514     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048794   | 0.048794   | 0.048794   |   0.0 |  0.26
Output  | 6.9695e-05 | 6.9695e-05 | 6.9695e-05 |   0.0 |  0.00
Modify  | 0.17317    | 0.17317    | 0.17317    |   0.0 |  0.92
Other   |            | 0.02786    |            |       |  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:        138249.0 ave      138249 max      138249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138249
Ave neighs/atom = 69.124500
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 = 273.501347708349, Press = 0.151304718461487
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   -8100.4091   -8100.4091   -8170.8901   -8170.8901    272.76879    272.76879    23407.202    23407.202    -3520.236    -3520.236 
   18000   -8095.1975   -8095.1975   -8167.5412   -8167.5412     279.9776     279.9776    23373.003    23373.003   -987.43876   -987.43876 
Loop time of 18.5295 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.968 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    | 18.291     | 18.291     | 18.291     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045571   | 0.045571   | 0.045571   |   0.0 |  0.25
Output  | 7.1476e-05 | 7.1476e-05 | 7.1476e-05 |   0.0 |  0.00
Modify  | 0.16782    | 0.16782    | 0.16782    |   0.0 |  0.91
Other   |            | 0.02492    |            |       |  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:        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 = 273.544596876012, Press = -1.24984325260096
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   -8095.1975   -8095.1975   -8167.5412   -8167.5412     279.9776     279.9776    23373.003    23373.003   -987.43876   -987.43876 
   19000   -8100.6962   -8100.6962   -8170.1377   -8170.1377     268.7455     268.7455    23340.783    23340.783    904.37854    904.37854 
Loop time of 17.9057 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.825 ns/day, 4.974 hours/ns, 55.848 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    | 17.692     | 17.692     | 17.692     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041876   | 0.041876   | 0.041876   |   0.0 |  0.23
Output  | 6.726e-05  | 6.726e-05  | 6.726e-05  |   0.0 |  0.00
Modify  | 0.14918    | 0.14918    | 0.14918    |   0.0 |  0.83
Other   |            | 0.02239    |            |       |  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:        138448.0 ave      138448 max      138448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138448
Ave neighs/atom = 69.224000
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 = 273.620093760104, Press = -0.632695777869081
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   -8100.6962   -8100.6962   -8170.1377   -8170.1377     268.7455     268.7455    23340.783    23340.783    904.37854    904.37854 
   20000   -8100.5573   -8100.5573   -8171.7568   -8171.7568    275.54961    275.54961    23338.885    23338.885    609.88843    609.88843 
Loop time of 19.2076 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.498 ns/day, 5.335 hours/ns, 52.063 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.96      | 18.96      | 18.96      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047696   | 0.047696   | 0.047696   |   0.0 |  0.25
Output  | 0.00020714 | 0.00020714 | 0.00020714 |   0.0 |  0.00
Modify  | 0.17347    | 0.17347    | 0.17347    |   0.0 |  0.90
Other   |            | 0.02635    |            |       |  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:        138586.0 ave      138586 max      138586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138586
Ave neighs/atom = 69.293000
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 = 273.699727780556, Press = 0.0865598208218601
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   -8100.5573   -8100.5573   -8171.7568   -8171.7568    275.54961    275.54961    23338.885    23338.885    609.88843    609.88843 
   21000   -8100.3037   -8100.3037   -8171.2479   -8171.2479    274.56134    274.56134    23326.703    23326.703    1809.4901    1809.4901 
Loop time of 18.6083 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.643 ns/day, 5.169 hours/ns, 53.739 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    | 18.37      | 18.37      | 18.37      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045633   | 0.045633   | 0.045633   |   0.0 |  0.25
Output  | 7.0533e-05 | 7.0533e-05 | 7.0533e-05 |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.90
Other   |            | 0.02631    |            |       |  0.14

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:        138546.0 ave      138546 max      138546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138546
Ave neighs/atom = 69.273000
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 = 273.520222398221, Press = 1.72388172086103
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   -8100.3037   -8100.3037   -8171.2479   -8171.2479    274.56134    274.56134    23326.703    23326.703    1809.4901    1809.4901 
   22000   -8101.2705   -8101.2705   -8169.5929   -8169.5929    264.41458    264.41458    23341.631    23341.631    929.04422    929.04422 
Loop time of 18.9526 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.559 ns/day, 5.265 hours/ns, 52.763 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    | 18.702     | 18.702     | 18.702     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047629   | 0.047629   | 0.047629   |   0.0 |  0.25
Output  | 8.0297e-05 | 8.0297e-05 | 8.0297e-05 |   0.0 |  0.00
Modify  | 0.17485    | 0.17485    | 0.17485    |   0.0 |  0.92
Other   |            | 0.02827    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138597.0 ave      138597 max      138597 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138597
Ave neighs/atom = 69.298500
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 = 273.46530961286, Press = 1.11075662276273
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   -8101.2705   -8101.2705   -8169.5929   -8169.5929    264.41458    264.41458    23341.631    23341.631    929.04422    929.04422 
   23000   -8094.6867   -8094.6867   -8165.6049   -8165.6049    274.46066    274.46066     23361.99     23361.99    5.0200549    5.0200549 
Loop time of 19.3907 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.456 ns/day, 5.386 hours/ns, 51.571 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    | 19.131     | 19.131     | 19.131     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049486   | 0.049486   | 0.049486   |   0.0 |  0.26
Output  | 0.00010719 | 0.00010719 | 0.00010719 |   0.0 |  0.00
Modify  | 0.18149    | 0.18149    | 0.18149    |   0.0 |  0.94
Other   |            | 0.02837    |            |       |  0.15

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:        138489.0 ave      138489 max      138489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138489
Ave neighs/atom = 69.244500
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 = 273.48415908959, Press = 1.56946842669608
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   -8094.6867   -8094.6867   -8165.6049   -8165.6049    274.46066    274.46066     23361.99     23361.99    5.0200549    5.0200549 
   24000   -8099.4022   -8099.4022   -8169.8761   -8169.8761     272.7416     272.7416    23365.633    23365.633   -676.90523   -676.90523 
Loop time of 19.2199 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.495 ns/day, 5.339 hours/ns, 52.029 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    | 18.972     | 18.972     | 18.972     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047151   | 0.047151   | 0.047151   |   0.0 |  0.25
Output  | 0.00010468 | 0.00010468 | 0.00010468 |   0.0 |  0.00
Modify  | 0.17425    | 0.17425    | 0.17425    |   0.0 |  0.91
Other   |            | 0.02651    |            |       |  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:        138683.0 ave      138683 max      138683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138683
Ave neighs/atom = 69.341500
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 = 273.602095079653, Press = 0.721091320841337
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   -8099.4022   -8099.4022   -8169.8761   -8169.8761     272.7416     272.7416    23365.633    23365.633   -676.90523   -676.90523 
   25000   -8101.0469   -8101.0469   -8169.5619   -8169.5619    265.15991    265.15991    23365.632    23365.632   -782.70775   -782.70775 
Loop time of 18.8953 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.573 ns/day, 5.249 hours/ns, 52.923 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    | 18.656     | 18.656     | 18.656     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046061   | 0.046061   | 0.046061   |   0.0 |  0.24
Output  | 0.0001242  | 0.0001242  | 0.0001242  |   0.0 |  0.00
Modify  | 0.16721    | 0.16721    | 0.16721    |   0.0 |  0.88
Other   |            | 0.02563    |            |       |  0.14

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:        138526.0 ave      138526 max      138526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138526
Ave neighs/atom = 69.263000
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 = 273.553742019982, Press = -0.633743629095519
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   -8101.0469   -8101.0469   -8169.5619   -8169.5619    265.15991    265.15991    23365.632    23365.632   -782.70775   -782.70775 
   26000   -8100.4549   -8100.4549   -8169.9297   -8169.9297     268.8747     268.8747    23362.528    23362.528   -597.60046   -597.60046 
Loop time of 19.2633 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.485 ns/day, 5.351 hours/ns, 51.912 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    | 19.011     | 19.011     | 19.011     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047675   | 0.047675   | 0.047675   |   0.0 |  0.25
Output  | 0.00010099 | 0.00010099 | 0.00010099 |   0.0 |  0.00
Modify  | 0.17683    | 0.17683    | 0.17683    |   0.0 |  0.92
Other   |            | 0.02772    |            |       |  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:        138437.0 ave      138437 max      138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.218500
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 = 273.543849076402, Press = -1.60656251027256
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   -8100.4549   -8100.4549   -8169.9297   -8169.9297     268.8747     268.8747    23362.528    23362.528   -597.60046   -597.60046 
   27000   -8100.1384   -8100.1384   -8170.2044   -8170.2044    271.16296    271.16296    23347.184    23347.184     775.1648     775.1648 
Loop time of 19.3606 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.463 ns/day, 5.378 hours/ns, 51.651 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.103     | 19.103     | 19.103     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048281   | 0.048281   | 0.048281   |   0.0 |  0.25
Output  | 0.00010513 | 0.00010513 | 0.00010513 |   0.0 |  0.00
Modify  | 0.17928    | 0.17928    | 0.17928    |   0.0 |  0.93
Other   |            | 0.0297     |            |       |  0.15

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:        138413.0 ave      138413 max      138413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138413
Ave neighs/atom = 69.206500
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 = 273.492145582161, Press = -2.23468526698252
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   -8100.1384   -8100.1384   -8170.2044   -8170.2044    271.16296    271.16296    23347.184    23347.184     775.1648     775.1648 
   28000   -8098.8813   -8098.8813     -8169.96     -8169.96    275.08195    275.08195    23315.327    23315.327    2909.9915    2909.9915 
Loop time of 19.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.479 ns/day, 5.359 hours/ns, 51.838 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.037     | 19.037     | 19.037     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048133   | 0.048133   | 0.048133   |   0.0 |  0.25
Output  | 0.0001156  | 0.0001156  | 0.0001156  |   0.0 |  0.00
Modify  | 0.17582    | 0.17582    | 0.17582    |   0.0 |  0.91
Other   |            | 0.02992    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138477.0 ave      138477 max      138477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138477
Ave neighs/atom = 69.238500
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 = 273.476416494604, Press = -1.61752098622889
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   -8098.8813   -8098.8813     -8169.96     -8169.96    275.08195    275.08195    23315.327    23315.327    2909.9915    2909.9915 
   29000   -8099.7127   -8099.7127   -8168.8713   -8168.8713    267.65086    267.65086    23318.451    23318.451    2709.2381    2709.2381 
Loop time of 19.5245 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.425 ns/day, 5.423 hours/ns, 51.218 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.265     | 19.265     | 19.265     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048552   | 0.048552   | 0.048552   |   0.0 |  0.25
Output  | 0.00012311 | 0.00012311 | 0.00012311 |   0.0 |  0.00
Modify  | 0.17996    | 0.17996    | 0.17996    |   0.0 |  0.92
Other   |            | 0.03052    |            |       |  0.16

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:        138653.0 ave      138653 max      138653 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138653
Ave neighs/atom = 69.326500
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 = 273.42576907764, Press = 1.60994302805719
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   -8099.7127   -8099.7127   -8168.8713   -8168.8713    267.65086    267.65086    23318.451    23318.451    2709.2381    2709.2381 
   30000   -8103.7072   -8103.7072   -8173.2568   -8173.2568    269.16442    269.16442    23364.002    23364.002   -758.56783   -758.56783 
Loop time of 19.2527 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.941 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    | 18.997     | 18.997     | 18.997     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048217   | 0.048217   | 0.048217   |   0.0 |  0.25
Output  | 0.00011006 | 0.00011006 | 0.00011006 |   0.0 |  0.00
Modify  | 0.17688    | 0.17688    | 0.17688    |   0.0 |  0.92
Other   |            | 0.03049    |            |       |  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:        138728.0 ave      138728 max      138728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138728
Ave neighs/atom = 69.364000
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 = 273.368694136834, Press = 1.15657793219184
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   -8103.7072   -8103.7072   -8173.2568   -8173.2568    269.16442    269.16442    23364.002    23364.002   -758.56783   -758.56783 
   31000   -8098.7753   -8098.7753   -8169.5725   -8169.5725    273.99268    273.99268      23361.9      23361.9    -314.1346    -314.1346 
Loop time of 19.3583 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.463 ns/day, 5.377 hours/ns, 51.657 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    | 19.102     | 19.102     | 19.102     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04775    | 0.04775    | 0.04775    |   0.0 |  0.25
Output  | 7.4774e-05 | 7.4774e-05 | 7.4774e-05 |   0.0 |  0.00
Modify  | 0.17756    | 0.17756    | 0.17756    |   0.0 |  0.92
Other   |            | 0.03066    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5468.00 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138285.0 ave      138285 max      138285 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138285
Ave neighs/atom = 69.142500
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 = 273.285112398562, Press = 1.22712334810023
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   -8098.7753   -8098.7753   -8169.5725   -8169.5725    273.99268    273.99268      23361.9      23361.9    -314.1346    -314.1346 
   32000   -8102.4533   -8102.4533   -8172.8414   -8172.8414    272.40914    272.40914    23382.584    23382.584    -2053.461    -2053.461 
Loop time of 19.3571 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.463 ns/day, 5.377 hours/ns, 51.661 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    | 19.104     | 19.104     | 19.104     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047447   | 0.047447   | 0.047447   |   0.0 |  0.25
Output  | 0.00011768 | 0.00011768 | 0.00011768 |   0.0 |  0.00
Modify  | 0.17519    | 0.17519    | 0.17519    |   0.0 |  0.91
Other   |            | 0.03046    |            |       |  0.16

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:        138401.0 ave      138401 max      138401 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138401
Ave neighs/atom = 69.200500
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 = 273.19990616627, Press = 0.792514682118445
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   -8102.4533   -8102.4533   -8172.8414   -8172.8414    272.40914    272.40914    23382.584    23382.584    -2053.461    -2053.461 
   33000   -8100.7231   -8100.7231   -8171.2902   -8171.2902    273.10204    273.10204    23401.822    23401.822   -3345.1779   -3345.1779 
Loop time of 19.128 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.517 ns/day, 5.313 hours/ns, 52.279 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    | 18.878     | 18.878     | 18.878     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047215   | 0.047215   | 0.047215   |   0.0 |  0.25
Output  | 0.00010626 | 0.00010626 | 0.00010626 |   0.0 |  0.00
Modify  | 0.17233    | 0.17233    | 0.17233    |   0.0 |  0.90
Other   |            | 0.02999    |            |       |  0.16

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:        138176.0 ave      138176 max      138176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138176
Ave neighs/atom = 69.088000
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 = 273.235182421035, Press = -2.0042392950785
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   -8100.7231   -8100.7231   -8171.2902   -8171.2902    273.10204    273.10204    23401.822    23401.822   -3345.1779   -3345.1779 
   34000   -8096.5732   -8096.5732   -8168.4683   -8168.4683    278.24137    278.24137     23368.35     23368.35   -684.14808   -684.14808 
Loop time of 19.2341 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.492 ns/day, 5.343 hours/ns, 51.991 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    | 18.979     | 18.979     | 18.979     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048132   | 0.048132   | 0.048132   |   0.0 |  0.25
Output  | 6.869e-05  | 6.869e-05  | 6.869e-05  |   0.0 |  0.00
Modify  | 0.1787     | 0.1787     | 0.1787     |   0.0 |  0.93
Other   |            | 0.02804    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138152.0 ave      138152 max      138152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138152
Ave neighs/atom = 69.076000
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 = 273.274734298459, Press = -2.61451884540187
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   -8096.5732   -8096.5732   -8168.4683   -8168.4683    278.24137    278.24137     23368.35     23368.35   -684.14808   -684.14808 
   35000    -8101.064    -8101.064   -8171.5618   -8171.5618    272.83372    272.83372    23335.797    23335.797    1432.5739    1432.5739 
Loop time of 19.6327 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.401 ns/day, 5.454 hours/ns, 50.935 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    | 19.364     | 19.364     | 19.364     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051211   | 0.051211   | 0.051211   |   0.0 |  0.26
Output  | 0.0001035  | 0.0001035  | 0.0001035  |   0.0 |  0.00
Modify  | 0.18603    | 0.18603    | 0.18603    |   0.0 |  0.95
Other   |            | 0.03085    |            |       |  0.16

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:        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 = 273.346445549861, Press = -0.82059294245395
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    -8101.064    -8101.064   -8171.5618   -8171.5618    272.83372    272.83372    23335.797    23335.797    1432.5739    1432.5739 
   36000   -8098.7146   -8098.7146   -8169.9696   -8169.9696    275.76446    275.76446    23346.978    23346.978    601.41612    601.41612 
Loop time of 18.9454 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.560 ns/day, 5.263 hours/ns, 52.783 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    | 18.702     | 18.702     | 18.702     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046489   | 0.046489   | 0.046489   |   0.0 |  0.25
Output  | 6.9277e-05 | 6.9277e-05 | 6.9277e-05 |   0.0 |  0.00
Modify  | 0.17017    | 0.17017    | 0.17017    |   0.0 |  0.90
Other   |            | 0.02622    |            |       |  0.14

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:        138484.0 ave      138484 max      138484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138484
Ave neighs/atom = 69.242000
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 = 273.363146719731, Press = 1.24963308001713
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   -8098.7146   -8098.7146   -8169.9696   -8169.9696    275.76446    275.76446    23346.978    23346.978    601.41612    601.41612 
   37000   -8099.3235   -8099.3235   -8168.7479   -8168.7479     268.6798     268.6798    23369.065    23369.065   -886.44177   -886.44177 
Loop time of 19.5796 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.413 ns/day, 5.439 hours/ns, 51.074 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    | 19.32      | 19.32      | 19.32      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04924    | 0.04924    | 0.04924    |   0.0 |  0.25
Output  | 7.4785e-05 | 7.4785e-05 | 7.4785e-05 |   0.0 |  0.00
Modify  | 0.18276    | 0.18276    | 0.18276    |   0.0 |  0.93
Other   |            | 0.02765    |            |       |  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:        138527.0 ave      138527 max      138527 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138527
Ave neighs/atom = 69.263500
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 = 273.383822821022, Press = 1.53145279164707
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   -8099.3235   -8099.3235   -8168.7479   -8168.7479     268.6798     268.6798    23369.065    23369.065   -886.44177   -886.44177 
   38000   -8102.2645   -8102.2645   -8171.0512   -8171.0512    266.21163    266.21163    23400.049    23400.049   -3429.3742   -3429.3742 
Loop time of 19.5823 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.412 ns/day, 5.440 hours/ns, 51.066 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    | 19.318     | 19.318     | 19.318     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050035   | 0.050035   | 0.050035   |   0.0 |  0.26
Output  | 0.00011501 | 0.00011501 | 0.00011501 |   0.0 |  0.00
Modify  | 0.18474    | 0.18474    | 0.18474    |   0.0 |  0.94
Other   |            | 0.02937    |            |       |  0.15

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:        138380.0 ave      138380 max      138380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138380
Ave neighs/atom = 69.190000
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 = 273.428600084194, Press = 0.0873422268970179
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   -8102.2645   -8102.2645   -8171.0512   -8171.0512    266.21163    266.21163    23400.049    23400.049   -3429.3742   -3429.3742 
   39000   -8099.0999   -8099.0999   -8171.2428   -8171.2428    279.20078    279.20078    23412.797    23412.797   -3945.6844   -3945.6844 
Loop time of 19.4246 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.448 ns/day, 5.396 hours/ns, 51.481 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    | 19.165     | 19.165     | 19.165     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04971    | 0.04971    | 0.04971    |   0.0 |  0.26
Output  | 6.8248e-05 | 6.8248e-05 | 6.8248e-05 |   0.0 |  0.00
Modify  | 0.18107    | 0.18107    | 0.18107    |   0.0 |  0.93
Other   |            | 0.02879    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138145.0 ave      138145 max      138145 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138145
Ave neighs/atom = 69.072500
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 = 273.431606680669, Press = -1.56837109136782
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   -8099.0999   -8099.0999   -8171.2428   -8171.2428    279.20078    279.20078    23412.797    23412.797   -3945.6844   -3945.6844 
   40000   -8099.3921   -8099.3921   -8170.0709   -8170.0709    273.53401    273.53401    23365.323    23365.323   -889.96741   -889.96741 
Loop time of 18.7779 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.601 ns/day, 5.216 hours/ns, 53.254 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    | 18.539     | 18.539     | 18.539     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046043   | 0.046043   | 0.046043   |   0.0 |  0.25
Output  | 7.062e-05  | 7.062e-05  | 7.062e-05  |   0.0 |  0.00
Modify  | 0.16698    | 0.16698    | 0.16698    |   0.0 |  0.89
Other   |            | 0.02541    |            |       |  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:        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 = 273.451483511079, Press = -0.383792272778491
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   -8099.3921   -8099.3921   -8170.0709   -8170.0709    273.53401    273.53401    23365.323    23365.323   -889.96741   -889.96741 
   41000   -8099.9315   -8099.9315   -8170.3255   -8170.3255    272.43217    272.43217    23338.431    23338.431    906.55619    906.55619 
Loop time of 19.2637 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.485 ns/day, 5.351 hours/ns, 51.911 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    | 19.014     | 19.014     | 19.014     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047863   | 0.047863   | 0.047863   |   0.0 |  0.25
Output  | 0.00010286 | 0.00010286 | 0.00010286 |   0.0 |  0.00
Modify  | 0.17574    | 0.17574    | 0.17574    |   0.0 |  0.91
Other   |            | 0.02639    |            |       |  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:        138467.0 ave      138467 max      138467 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138467
Ave neighs/atom = 69.233500
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 = 273.518081114764, Press = -0.510199625744805
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   -8099.9315   -8099.9315   -8170.3255   -8170.3255    272.43217    272.43217    23338.431    23338.431    906.55619    906.55619 
   42000   -8096.4707   -8096.4707   -8170.1933   -8170.1933    285.31388    285.31388    23335.819    23335.819    1805.2821    1805.2821 
Loop time of 18.1347 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.764 ns/day, 5.037 hours/ns, 55.143 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    | 17.913     | 17.913     | 17.913     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043706   | 0.043706   | 0.043706   |   0.0 |  0.24
Output  | 6.5662e-05 | 6.5662e-05 | 6.5662e-05 |   0.0 |  0.00
Modify  | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.85
Other   |            | 0.02368    |            |       |  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:        138504.0 ave      138504 max      138504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138504
Ave neighs/atom = 69.252000
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 = 273.534364945708, Press = 0.948571720814958
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   -8096.4707   -8096.4707   -8170.1933   -8170.1933    285.31388    285.31388    23335.819    23335.819    1805.2821    1805.2821 
   43000   -8101.1975   -8101.1975   -8170.0219   -8170.0219    266.35775    266.35775    23345.264    23345.264    689.95911    689.95911 
Loop time of 18.0693 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.343 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    | 17.852     | 17.852     | 17.852     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042874   | 0.042874   | 0.042874   |   0.0 |  0.24
Output  | 6.498e-05  | 6.498e-05  | 6.498e-05  |   0.0 |  0.00
Modify  | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.84
Other   |            | 0.0229     |            |       |  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:        138659.0 ave      138659 max      138659 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138659
Ave neighs/atom = 69.329500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.517461473171, Press = 1.71046294013797
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   -8101.1975   -8101.1975   -8170.0219   -8170.0219    266.35775    266.35775    23345.264    23345.264    689.95911    689.95911 
   44000   -8100.2211   -8100.2211   -8170.6737   -8170.6737    272.65881    272.65881    23378.675    23378.675   -1622.5954   -1622.5954 
Loop time of 17.8453 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.957 hours/ns, 56.037 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    | 17.634     | 17.634     | 17.634     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041708   | 0.041708   | 0.041708   |   0.0 |  0.23
Output  | 0.00010314 | 0.00010314 | 0.00010314 |   0.0 |  0.00
Modify  | 0.1477     | 0.1477     | 0.1477     |   0.0 |  0.83
Other   |            | 0.02214    |            |       |  0.12

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:        138468.0 ave      138468 max      138468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138468
Ave neighs/atom = 69.234000
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 = 273.488340193209, Press = 2.90345766988451
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   -8100.2211   -8100.2211   -8170.6737   -8170.6737    272.65881    272.65881    23378.675    23378.675   -1622.5954   -1622.5954 
   45000   -8100.1083   -8100.1083   -8171.0816   -8171.0816    274.67403    274.67403    23403.299    23403.299   -3300.8018   -3300.8018 
Loop time of 17.7331 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.872 ns/day, 4.926 hours/ns, 56.392 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    | 17.521     | 17.521     | 17.521     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041635   | 0.041635   | 0.041635   |   0.0 |  0.23
Output  | 6.5388e-05 | 6.5388e-05 | 6.5388e-05 |   0.0 |  0.00
Modify  | 0.14791    | 0.14791    | 0.14791    |   0.0 |  0.83
Other   |            | 0.02223    |            |       |  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:        138264.0 ave      138264 max      138264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138264
Ave neighs/atom = 69.132000
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 = 273.414385593713, Press = 0.990868923271715
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   -8100.1083   -8100.1083   -8171.0816   -8171.0816    274.67403    274.67403    23403.299    23403.299   -3300.8018   -3300.8018 
   46000   -8099.2886   -8099.2886   -8169.9547   -8169.9547    273.48534    273.48534    23382.773    23382.773   -1996.2187   -1996.2187 
Loop time of 17.9941 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.802 ns/day, 4.998 hours/ns, 55.574 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    | 17.78      | 17.78      | 17.78      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042743   | 0.042743   | 0.042743   |   0.0 |  0.24
Output  | 6.2598e-05 | 6.2598e-05 | 6.2598e-05 |   0.0 |  0.00
Modify  | 0.14953    | 0.14953    | 0.14953    |   0.0 |  0.83
Other   |            | 0.02217    |            |       |  0.12

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:        138114.0 ave      138114 max      138114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138114
Ave neighs/atom = 69.057000
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 = 273.404313196352, Press = 0.427285265034679
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   -8099.2886   -8099.2886   -8169.9547   -8169.9547    273.48534    273.48534    23382.773    23382.773   -1996.2187   -1996.2187 
   47000   -8096.5493   -8096.5493   -8169.1543   -8169.1543    280.98912    280.98912    23380.884    23380.884   -1692.2194   -1692.2194 
Loop time of 18.2293 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.740 ns/day, 5.064 hours/ns, 54.857 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    | 18.009     | 18.009     | 18.009     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04327    | 0.04327    | 0.04327    |   0.0 |  0.24
Output  | 6.2281e-05 | 6.2281e-05 | 6.2281e-05 |   0.0 |  0.00
Modify  | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.84
Other   |            | 0.02309    |            |       |  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:        138273.0 ave      138273 max      138273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138273
Ave neighs/atom = 69.136500
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 = 273.411591790861, Press = -0.0111515972033085
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   -8096.5493   -8096.5493   -8169.1543   -8169.1543    280.98912    280.98912    23380.884    23380.884   -1692.2194   -1692.2194 
   48000   -8100.7369   -8100.7369   -8170.8068   -8170.8068    271.17761    271.17761    23344.086    23344.086    682.62321    682.62321 
Loop time of 18.2357 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.738 ns/day, 5.065 hours/ns, 54.837 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    | 18.015     | 18.015     | 18.015     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043476   | 0.043476   | 0.043476   |   0.0 |  0.24
Output  | 7.4014e-05 | 7.4014e-05 | 7.4014e-05 |   0.0 |  0.00
Modify  | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.84
Other   |            | 0.02303    |            |       |  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:        138291.0 ave      138291 max      138291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138291
Ave neighs/atom = 69.145500
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 = 273.447796589996, Press = -0.675834550371066
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   -8100.7369   -8100.7369   -8170.8068   -8170.8068    271.17761    271.17761    23344.086    23344.086    682.62321    682.62321 
   49000   -8097.1296   -8097.1296   -8170.3028   -8170.3028    283.18764    283.18764    23316.827    23316.827    2899.7084    2899.7084 
Loop time of 18.2607 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.731 ns/day, 5.072 hours/ns, 54.762 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    | 18.041     | 18.041     | 18.041     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04325    | 0.04325    | 0.04325    |   0.0 |  0.24
Output  | 6.964e-05  | 6.964e-05  | 6.964e-05  |   0.0 |  0.00
Modify  | 0.15372    | 0.15372    | 0.15372    |   0.0 |  0.84
Other   |            | 0.02284    |            |       |  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:        138368.0 ave      138368 max      138368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138368
Ave neighs/atom = 69.184000
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 = 273.478048612675, Press = 0.415693218907567
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   -8097.1296   -8097.1296   -8170.3028   -8170.3028    283.18764    283.18764    23316.827    23316.827    2899.7084    2899.7084 
   50000   -8098.3113   -8098.3113   -8168.3569   -8168.3569     271.0835     271.0835    23294.931    23294.931    4412.8732    4412.8732 
Loop time of 18.0895 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.776 ns/day, 5.025 hours/ns, 55.281 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    | 17.868     | 17.868     | 17.868     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043158   | 0.043158   | 0.043158   |   0.0 |  0.24
Output  | 6.9643e-05 | 6.9643e-05 | 6.9643e-05 |   0.0 |  0.00
Modify  | 0.15429    | 0.15429    | 0.15429    |   0.0 |  0.85
Other   |            | 0.02364    |            |       |  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:        138593.0 ave      138593 max      138593 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138593
Ave neighs/atom = 69.296500
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 = 273.455289742636, Press = 1.87618342422973
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   -8098.3113   -8098.3113   -8168.3569   -8168.3569     271.0835     271.0835    23294.931    23294.931    4412.8732    4412.8732 
   51000   -8101.7372   -8101.7372   -8170.7497   -8170.7497    267.08563    267.08563    23337.659    23337.659    1198.0931    1198.0931 
Loop time of 18.0432 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.423 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    | 17.828     | 17.828     | 17.828     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042375   | 0.042375   | 0.042375   |   0.0 |  0.23
Output  | 0.00010113 | 0.00010113 | 0.00010113 |   0.0 |  0.00
Modify  | 0.15053    | 0.15053    | 0.15053    |   0.0 |  0.83
Other   |            | 0.02251    |            |       |  0.12

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:        138747.0 ave      138747 max      138747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138747
Ave neighs/atom = 69.373500
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 = 273.420335391487, Press = 1.5107201658724
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   -8101.7372   -8101.7372   -8170.7497   -8170.7497    267.08563    267.08563    23337.659    23337.659    1198.0931    1198.0931 
   52000   -8101.9436   -8101.9436   -8171.9373   -8171.9373    270.88287    270.88287    23345.691    23345.691    135.43582    135.43582 
Loop time of 18.0992 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.774 ns/day, 5.028 hours/ns, 55.251 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    | 17.88      | 17.88      | 17.88      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042975   | 0.042975   | 0.042975   |   0.0 |  0.24
Output  | 7.1465e-05 | 7.1465e-05 | 7.1465e-05 |   0.0 |  0.00
Modify  | 0.15267    | 0.15267    | 0.15267    |   0.0 |  0.84
Other   |            | 0.02359    |            |       |  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:        138522.0 ave      138522 max      138522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138522
Ave neighs/atom = 69.261000
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 = 273.396634651917, Press = 1.93484479201216
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   -8101.9436   -8101.9436   -8171.9373   -8171.9373    270.88287    270.88287    23345.691    23345.691    135.43582    135.43582 
   53000   -8097.9815   -8097.9815   -8170.1271   -8170.1271    279.21092    279.21092    23366.045    23366.045   -527.18604   -527.18604 
Loop time of 18.0063 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.798 ns/day, 5.002 hours/ns, 55.536 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    | 17.791     | 17.791     | 17.791     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042338   | 0.042338   | 0.042338   |   0.0 |  0.24
Output  | 6.7085e-05 | 6.7085e-05 | 6.7085e-05 |   0.0 |  0.00
Modify  | 0.14995    | 0.14995    | 0.14995    |   0.0 |  0.83
Other   |            | 0.02277    |            |       |  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:        138428.0 ave      138428 max      138428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138428
Ave neighs/atom = 69.214000
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 = 273.427027611056, Press = 1.28679270512281
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   -8097.9815   -8097.9815   -8170.1271   -8170.1271    279.21092    279.21092    23366.045    23366.045   -527.18604   -527.18604 
   54000   -8099.5185   -8099.5185   -8170.0217   -8170.0217    272.85442    272.85442     23358.83     23358.83   -229.41924   -229.41924 
Loop time of 18.1057 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.772 ns/day, 5.029 hours/ns, 55.231 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    | 17.886     | 17.886     | 17.886     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043085   | 0.043085   | 0.043085   |   0.0 |  0.24
Output  | 0.00010633 | 0.00010633 | 0.00010633 |   0.0 |  0.00
Modify  | 0.15301    | 0.15301    | 0.15301    |   0.0 |  0.85
Other   |            | 0.02336    |            |       |  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:        138318.0 ave      138318 max      138318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138318
Ave neighs/atom = 69.159000
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 = 273.440401475115, Press = 0.703108335422273
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   -8099.5185   -8099.5185   -8170.0217   -8170.0217    272.85442    272.85442     23358.83     23358.83   -229.41924   -229.41924 
   55000   -8099.4477   -8099.4477   -8171.0358   -8171.0358    277.05331    277.05331    23372.915    23372.915   -1239.6874   -1239.6874 
Loop time of 17.7613 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.864 ns/day, 4.934 hours/ns, 56.302 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    | 17.553     | 17.553     | 17.553     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041276   | 0.041276   | 0.041276   |   0.0 |  0.23
Output  | 6.4864e-05 | 6.4864e-05 | 6.4864e-05 |   0.0 |  0.00
Modify  | 0.14564    | 0.14564    | 0.14564    |   0.0 |  0.82
Other   |            | 0.02145    |            |       |  0.12

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:        138336.0 ave      138336 max      138336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138336
Ave neighs/atom = 69.168000
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 = 273.491344768426, Press = 0.127349200677635
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   -8099.4477   -8099.4477   -8171.0358   -8171.0358    277.05331    277.05331    23372.915    23372.915   -1239.6874   -1239.6874 
   56000   -8097.6356   -8097.6356   -8168.0634   -8168.0634    272.56282    272.56282    23357.752    23357.752   -13.602181   -13.602181 
Loop time of 18.1016 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.773 ns/day, 5.028 hours/ns, 55.244 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    | 17.88      | 17.88      | 17.88      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043421   | 0.043421   | 0.043421   |   0.0 |  0.24
Output  | 6.161e-05  | 6.161e-05  | 6.161e-05  |   0.0 |  0.00
Modify  | 0.15533    | 0.15533    | 0.15533    |   0.0 |  0.86
Other   |            | 0.02328    |            |       |  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 = 273.48978249138, Press = -1.23257515786549
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   -8097.6356   -8097.6356   -8168.0634   -8168.0634    272.56282    272.56282    23357.752    23357.752   -13.602181   -13.602181 
   57000   -8101.2332   -8101.2332   -8170.1009   -8170.1009    266.52508    266.52508    23320.346    23320.346    2362.2808    2362.2808 
Loop time of 18.8615 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.581 ns/day, 5.239 hours/ns, 53.018 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    | 18.613     | 18.613     | 18.613     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048057   | 0.048057   | 0.048057   |   0.0 |  0.25
Output  | 8.4818e-05 | 8.4818e-05 | 8.4818e-05 |   0.0 |  0.00
Modify  | 0.17375    | 0.17375    | 0.17375    |   0.0 |  0.92
Other   |            | 0.02615    |            |       |  0.14

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:        138473.0 ave      138473 max      138473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138473
Ave neighs/atom = 69.236500
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 = 273.485999908571, Press = -0.147263666291913
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   -8101.2332   -8101.2332   -8170.1009   -8170.1009    266.52508    266.52508    23320.346    23320.346    2362.2808    2362.2808 
   58000   -8099.8818   -8099.8818   -8171.3854   -8171.3854     276.7266     276.7266    23330.308    23330.308    1726.1851    1726.1851 
Loop time of 18.4683 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.678 ns/day, 5.130 hours/ns, 54.147 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    | 18.233     | 18.233     | 18.233     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045807   | 0.045807   | 0.045807   |   0.0 |  0.25
Output  | 0.00015802 | 0.00015802 | 0.00015802 |   0.0 |  0.00
Modify  | 0.16454    | 0.16454    | 0.16454    |   0.0 |  0.89
Other   |            | 0.02461    |            |       |  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:        138553.0 ave      138553 max      138553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138553
Ave neighs/atom = 69.276500
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 = 273.493298727866, Press = 0.67468886991826
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   -8099.8818   -8099.8818   -8171.3854   -8171.3854     276.7266     276.7266    23330.308    23330.308    1726.1851    1726.1851 
   59000   -8100.7536   -8100.7536    -8169.612    -8169.612    266.48908    266.48908      23335.3      23335.3    1278.6626    1278.6626 
Loop time of 18.0257 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 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    | 17.804     | 17.804     | 17.804     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043295   | 0.043295   | 0.043295   |   0.0 |  0.24
Output  | 8.6306e-05 | 8.6306e-05 | 8.6306e-05 |   0.0 |  0.00
Modify  | 0.15503    | 0.15503    | 0.15503    |   0.0 |  0.86
Other   |            | 0.02336    |            |       |  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:        138442.0 ave      138442 max      138442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138442
Ave neighs/atom = 69.221000
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 = 273.452011472208, Press = 1.46301497624398
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   -8100.7536   -8100.7536    -8169.612    -8169.612    266.48908    266.48908      23335.3      23335.3    1278.6626    1278.6626 
   60000   -8099.8803   -8099.8803   -8171.6033   -8171.6033    277.57541    277.57541     23353.75     23353.75    201.01967    201.01967 
Loop time of 17.7628 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.864 ns/day, 4.934 hours/ns, 56.298 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    | 17.548     | 17.548     | 17.548     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042279   | 0.042279   | 0.042279   |   0.0 |  0.24
Output  | 8.6614e-05 | 8.6614e-05 | 8.6614e-05 |   0.0 |  0.00
Modify  | 0.14909    | 0.14909    | 0.14909    |   0.0 |  0.84
Other   |            | 0.02286    |            |       |  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:        138545.0 ave      138545 max      138545 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138545
Ave neighs/atom = 69.272500
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 = 273.427667261758, Press = 0.783694832718182
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   -8099.8803   -8099.8803   -8171.6033   -8171.6033    277.57541    277.57541     23353.75     23353.75    201.01967    201.01967 
   61000   -8101.4678   -8101.4678   -8170.5405   -8170.5405    267.31881    267.31881    23357.201    23357.201   -106.35334   -106.35334 
Loop time of 17.7401 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.870 ns/day, 4.928 hours/ns, 56.369 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    | 17.528     | 17.528     | 17.528     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04188    | 0.04188    | 0.04188    |   0.0 |  0.24
Output  | 7.906e-05  | 7.906e-05  | 7.906e-05  |   0.0 |  0.00
Modify  | 0.14816    | 0.14816    | 0.14816    |   0.0 |  0.84
Other   |            | 0.0224     |            |       |  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:        138360.0 ave      138360 max      138360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138360
Ave neighs/atom = 69.180000
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 = 273.377669078102, Press = 0.733200616524185
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 
   61000   -8101.4678   -8101.4678   -8170.5405   -8170.5405    267.31881    267.31881    23357.201    23357.201   -106.35334   -106.35334 
   62000   -8101.4599   -8101.4599   -8172.5749   -8172.5749    275.22251    275.22251     23365.14     23365.14   -1127.2348   -1127.2348 
Loop time of 17.8951 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.881 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    | 17.674     | 17.674     | 17.674     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0429     | 0.0429     | 0.0429     |   0.0 |  0.24
Output  | 5.1343e-05 | 5.1343e-05 | 5.1343e-05 |   0.0 |  0.00
Modify  | 0.1541     | 0.1541     | 0.1541     |   0.0 |  0.86
Other   |            | 0.0241     |            |       |  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:        138391.0 ave      138391 max      138391 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138391
Ave neighs/atom = 69.195500
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 = 273.36397905222, Press = 0.125137460424371
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 
   62000   -8101.4599   -8101.4599   -8172.5749   -8172.5749    275.22251    275.22251     23365.14     23365.14   -1127.2348   -1127.2348 
   63000   -8098.4722   -8098.4722   -8169.6911   -8169.6911    275.62459    275.62459    23353.506    23353.506    112.94145    112.94145 
Loop time of 17.867 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.836 ns/day, 4.963 hours/ns, 55.969 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    | 17.644     | 17.644     | 17.644     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04229    | 0.04229    | 0.04229    |   0.0 |  0.24
Output  | 5.3269e-05 | 5.3269e-05 | 5.3269e-05 |   0.0 |  0.00
Modify  | 0.1547     | 0.1547     | 0.1547     |   0.0 |  0.87
Other   |            | 0.02551    |            |       |  0.14

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:        138208.0 ave      138208 max      138208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138208
Ave neighs/atom = 69.104000
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 = 273.375088076236, Press = -0.0853371284613119
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 
   63000   -8098.4722   -8098.4722   -8169.6911   -8169.6911    275.62459    275.62459    23353.506    23353.506    112.94145    112.94145 
   64000   -8098.8854   -8098.8854   -8169.6577   -8169.6577    273.89604    273.89604    23334.172    23334.172    1536.1579    1536.1579 
Loop time of 17.8553 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.839 ns/day, 4.960 hours/ns, 56.006 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    | 17.639     | 17.639     | 17.639     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042495   | 0.042495   | 0.042495   |   0.0 |  0.24
Output  | 8.5381e-05 | 8.5381e-05 | 8.5381e-05 |   0.0 |  0.00
Modify  | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.85
Other   |            | 0.02269    |            |       |  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:        138473.0 ave      138473 max      138473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138473
Ave neighs/atom = 69.236500
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 = 273.385236493697, Press = -0.41120354277098
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 
   64000   -8098.8854   -8098.8854   -8169.6577   -8169.6577    273.89604    273.89604    23334.172    23334.172    1536.1579    1536.1579 
   65000   -8097.7533   -8097.7533   -8170.1634   -8170.1634    280.23446    280.23446    23319.157    23319.157    2294.3725    2294.3725 
Loop time of 17.9491 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.814 ns/day, 4.986 hours/ns, 55.713 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    | 17.73      | 17.73      | 17.73      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042832   | 0.042832   | 0.042832   |   0.0 |  0.24
Output  | 5.2874e-05 | 5.2874e-05 | 5.2874e-05 |   0.0 |  0.00
Modify  | 0.15273    | 0.15273    | 0.15273    |   0.0 |  0.85
Other   |            | 0.02364    |            |       |  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:        138570.0 ave      138570 max      138570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138570
Ave neighs/atom = 69.285000
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 = 273.416677750196, Press = 0.233168884333367
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 
   65000   -8097.7533   -8097.7533   -8170.1634   -8170.1634    280.23446    280.23446    23319.157    23319.157    2294.3725    2294.3725 
   66000   -8098.5337   -8098.5337   -8170.3735   -8170.3735    278.02734    278.02734    23329.251    23329.251    1686.7817    1686.7817 
Loop time of 18.2791 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.727 ns/day, 5.078 hours/ns, 54.707 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    | 18.049     | 18.049     | 18.049     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044882   | 0.044882   | 0.044882   |   0.0 |  0.25
Output  | 5.8123e-05 | 5.8123e-05 | 5.8123e-05 |   0.0 |  0.00
Modify  | 0.16025    | 0.16025    | 0.16025    |   0.0 |  0.88
Other   |            | 0.02453    |            |       |  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:        138709.0 ave      138709 max      138709 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138709
Ave neighs/atom = 69.354500
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 = 273.389830715211, Press = 0.181704183014653
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 
   66000   -8098.5337   -8098.5337   -8170.3735   -8170.3735    278.02734    278.02734    23329.251    23329.251    1686.7817    1686.7817 
   67000   -8103.3109   -8103.3109   -8170.0648   -8170.0648    258.34448    258.34448    23314.075    23314.075    2377.3971    2377.3971 
Loop time of 18.2298 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.739 ns/day, 5.064 hours/ns, 54.855 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    | 18.002     | 18.002     | 18.002     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044475   | 0.044475   | 0.044475   |   0.0 |  0.24
Output  | 8.1782e-05 | 8.1782e-05 | 8.1782e-05 |   0.0 |  0.00
Modify  | 0.15934    | 0.15934    | 0.15934    |   0.0 |  0.87
Other   |            | 0.0244     |            |       |  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:        138641.0 ave      138641 max      138641 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138641
Ave neighs/atom = 69.320500
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 = 273.362128301149, Press = 0.901377790738816
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 
   67000   -8103.3109   -8103.3109   -8170.0648   -8170.0648    258.34448    258.34448    23314.075    23314.075    2377.3971    2377.3971 
   68000   -8098.8024   -8098.8024   -8170.1514   -8170.1514    276.12804    276.12804    23349.956    23349.956    259.49013    259.49013 
Loop time of 17.8081 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.852 ns/day, 4.947 hours/ns, 56.154 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.593     | 17.593     | 17.593     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042505   | 0.042505   | 0.042505   |   0.0 |  0.24
Output  | 6.4599e-05 | 6.4599e-05 | 6.4599e-05 |   0.0 |  0.00
Modify  | 0.14974    | 0.14974    | 0.14974    |   0.0 |  0.84
Other   |            | 0.02304    |            |       |  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:        138685.0 ave      138685 max      138685 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138685
Ave neighs/atom = 69.342500
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 = 273.326710774251, Press = 1.65314896466424
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 
   68000   -8098.8024   -8098.8024   -8170.1514   -8170.1514    276.12804    276.12804    23349.956    23349.956    259.49013    259.49013 
   69000    -8103.357    -8103.357   -8173.9638   -8173.9638    273.25589    273.25589    23390.836    23390.836   -2903.6406   -2903.6406 
Loop time of 17.8541 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.839 ns/day, 4.959 hours/ns, 56.009 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    | 17.637     | 17.637     | 17.637     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042494   | 0.042494   | 0.042494   |   0.0 |  0.24
Output  | 6.3388e-05 | 6.3388e-05 | 6.3388e-05 |   0.0 |  0.00
Modify  | 0.15096    | 0.15096    | 0.15096    |   0.0 |  0.85
Other   |            | 0.02327    |            |       |  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:        138490.0 ave      138490 max      138490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138490
Ave neighs/atom = 69.245000
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 = 273.294525329776, Press = 1.7645802639309
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 
   69000    -8103.357    -8103.357   -8173.9638   -8173.9638    273.25589    273.25589    23390.836    23390.836   -2903.6406   -2903.6406 
   70000   -8098.3906   -8098.3906    -8172.306    -8172.306    286.06047    286.06047    23388.472    23388.472   -2216.1075   -2216.1075 
Loop time of 17.7109 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.878 ns/day, 4.920 hours/ns, 56.462 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    | 17.498     | 17.498     | 17.498     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042001   | 0.042001   | 0.042001   |   0.0 |  0.24
Output  | 5.7495e-05 | 5.7495e-05 | 5.7495e-05 |   0.0 |  0.00
Modify  | 0.14834    | 0.14834    | 0.14834    |   0.0 |  0.84
Other   |            | 0.02273    |            |       |  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:        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 = 273.276564225163, Press = 0.562156617382583
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 
   70000   -8098.3906   -8098.3906    -8172.306    -8172.306    286.06047    286.06047    23388.472    23388.472   -2216.1075   -2216.1075 
   71000   -8102.0362   -8102.0362   -8168.9259   -8168.9259    258.87011    258.87011    23366.153    23366.153   -872.46913   -872.46913 
Loop time of 17.7859 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.858 ns/day, 4.941 hours/ns, 56.224 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    | 17.572     | 17.572     | 17.572     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042255   | 0.042255   | 0.042255   |   0.0 |  0.24
Output  | 5.5384e-05 | 5.5384e-05 | 5.5384e-05 |   0.0 |  0.00
Modify  | 0.14917    | 0.14917    | 0.14917    |   0.0 |  0.84
Other   |            | 0.02256    |            |       |  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:        138099.0 ave      138099 max      138099 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138099
Ave neighs/atom = 69.049500
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 = 273.267169124935, Press = 0.291096825800307
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 
   71000   -8102.0362   -8102.0362   -8168.9259   -8168.9259    258.87011    258.87011    23366.153    23366.153   -872.46913   -872.46913 
   72000   -8099.6412   -8099.6412   -8170.4701   -8170.4701    274.11506    274.11506    23350.174    23350.174    191.46421    191.46421 
Loop time of 17.7855 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.858 ns/day, 4.940 hours/ns, 56.226 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    | 17.571     | 17.571     | 17.571     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04227    | 0.04227    | 0.04227    |   0.0 |  0.24
Output  | 5.5767e-05 | 5.5767e-05 | 5.5767e-05 |   0.0 |  0.00
Modify  | 0.14916    | 0.14916    | 0.14916    |   0.0 |  0.84
Other   |            | 0.02271    |            |       |  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:        138493.0 ave      138493 max      138493 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138493
Ave neighs/atom = 69.246500
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23354.8458443876

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0