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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.16519995033741*${_u_distance}
variable latticeconst_converted equal 3.16519995033741*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519995033741
Lattice spacing in x,y,z = 3.1652000 3.1652000 3.1652000
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 (31.652000 31.652000 31.652000)
  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 (31.652000 31.652000 31.652000)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== 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-XXXXXXrEBQ0w/FeCrW_d.eam.alloy W
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXrEBQ0w/FeCrW_s.eam.fs W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5263471754    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*${_u_distance})
variable      V0_metal equal 31710.5263471754/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5263471754*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5263471754 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_699257350704_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 = 9 9 9
  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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17734.593   -17734.593   -17800.005   -17800.005       253.15       253.15    31710.526    31710.526    2203.3263    2203.3263 
    1000   -17667.689   -17667.689   -17738.119   -17738.119    272.57461    272.57461    31786.245    31786.245   -2841.6063   -2841.6063 
Loop time of 34.1997 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.526 ns/day, 9.500 hours/ns, 29.240 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    | 33.643     | 33.643     | 33.643     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  0.31
Output  | 0.00023633 | 0.00023633 | 0.00023633 |   0.0 |  0.00
Modify  | 0.38602    | 0.38602    | 0.38602    |   0.0 |  1.13
Other   |            | 0.06563    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17667.689   -17667.689   -17738.119   -17738.119    272.57461    272.57461    31786.245    31786.245   -2841.6063   -2841.6063 
    2000   -17667.884   -17667.884   -17732.993   -17732.993    251.97667    251.97667    31751.991    31751.991    642.93828    642.93828 
Loop time of 32.7988 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.634 ns/day, 9.111 hours/ns, 30.489 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    | 32.275     | 32.275     | 32.275     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098596   | 0.098596   | 0.098596   |   0.0 |  0.30
Output  | 0.00018992 | 0.00018992 | 0.00018992 |   0.0 |  0.00
Modify  | 0.36057    | 0.36057    | 0.36057    |   0.0 |  1.10
Other   |            | 0.06428    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17667.884   -17667.884   -17732.993   -17732.993    251.97667    251.97667    31751.991    31751.991    642.93828    642.93828 
    3000   -17669.625   -17669.625   -17733.871   -17733.871    248.64073    248.64073     31731.26     31731.26     2440.233     2440.233 
Loop time of 33.6384 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.568 ns/day, 9.344 hours/ns, 29.728 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    | 33.099     | 33.099     | 33.099     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10068    | 0.10068    | 0.10068    |   0.0 |  0.30
Output  | 0.00022962 | 0.00022962 | 0.00022962 |   0.0 |  0.00
Modify  | 0.37445    | 0.37445    | 0.37445    |   0.0 |  1.11
Other   |            | 0.06448    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17669.625   -17669.625   -17733.871   -17733.871    248.64073    248.64073     31731.26     31731.26     2440.233     2440.233 
    4000   -17667.852   -17667.852   -17733.316   -17733.316    253.35292    253.35292    31739.192    31739.192    2061.2779    2061.2779 
Loop time of 34.7942 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.483 ns/day, 9.665 hours/ns, 28.740 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    | 34.216     | 34.216     | 34.216     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1075     | 0.1075     | 0.1075     |   0.0 |  0.31
Output  | 0.000189   | 0.000189   | 0.000189   |   0.0 |  0.00
Modify  | 0.40265    | 0.40265    | 0.40265    |   0.0 |  1.16
Other   |            | 0.06782    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
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) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17667.852   -17667.852   -17733.316   -17733.316    253.35292    253.35292    31739.192    31739.192    2061.2779    2061.2779 
    5000   -17669.073   -17669.073   -17735.287   -17735.287    256.25387    256.25387    31707.376    31707.376    5295.5778    5295.5778 
Loop time of 35.9515 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.403 ns/day, 9.987 hours/ns, 27.815 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    | 35.375     | 35.375     | 35.375     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10708    | 0.10708    | 0.10708    |   0.0 |  0.30
Output  | 0.00024064 | 0.00024064 | 0.00024064 |   0.0 |  0.00
Modify  | 0.40389    | 0.40389    | 0.40389    |   0.0 |  1.12
Other   |            | 0.06519    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111996.0 ave      111996 max      111996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111996
Ave neighs/atom = 55.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.686061340819, Press = 108.099050787609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17669.073   -17669.073   -17735.287   -17735.287    256.25387    256.25387    31707.376    31707.376    5295.5778    5295.5778 
    6000   -17669.289   -17669.289   -17734.259   -17734.259     251.4415     251.4415    31761.572    31761.572   -355.31647   -355.31647 
Loop time of 33.8208 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.555 ns/day, 9.395 hours/ns, 29.568 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    | 33.256     | 33.256     | 33.256     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10215    | 0.10215    | 0.10215    |   0.0 |  0.30
Output  | 0.00015373 | 0.00015373 | 0.00015373 |   0.0 |  0.00
Modify  | 0.39655    | 0.39655    | 0.39655    |   0.0 |  1.17
Other   |            | 0.06615    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 252.857613904899, Press = 75.6632522558988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17669.289   -17669.289   -17734.259   -17734.259     251.4415     251.4415    31761.572    31761.572   -355.31647   -355.31647 
    7000   -17668.799   -17668.799     -17735.1     -17735.1    256.59166    256.59166     31763.54     31763.54   -461.48951   -461.48951 
Loop time of 34.377 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.513 ns/day, 9.549 hours/ns, 29.089 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    | 33.795     | 33.795     | 33.795     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.31
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.40894    | 0.40894    | 0.40894    |   0.0 |  1.19
Other   |            | 0.06716    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.035045105852, Press = 1.61906462160172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17668.799   -17668.799     -17735.1     -17735.1    256.59166    256.59166     31763.54     31763.54   -461.48951   -461.48951 
    8000   -17668.123   -17668.123   -17733.825   -17733.825    254.27358    254.27358    31763.681    31763.681    3.4396477    3.4396477 
Loop time of 33.2703 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.597 ns/day, 9.242 hours/ns, 30.057 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    | 32.723     | 32.723     | 32.723     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10029    | 0.10029    | 0.10029    |   0.0 |  0.30
Output  | 0.00015289 | 0.00015289 | 0.00015289 |   0.0 |  0.00
Modify  | 0.38235    | 0.38235    | 0.38235    |   0.0 |  1.15
Other   |            | 0.06469    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.210353757471, Press = 15.2269772061367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17668.123   -17668.123   -17733.825   -17733.825    254.27358    254.27358    31763.681    31763.681    3.4396477    3.4396477 
    9000   -17669.023   -17669.023   -17733.359   -17733.359    248.98839    248.98839    31771.195    31771.195   -1315.1048   -1315.1048 
Loop time of 34.4481 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.508 ns/day, 9.569 hours/ns, 29.029 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    | 33.875     | 33.875     | 33.875     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10557    | 0.10557    | 0.10557    |   0.0 |  0.31
Output  | 0.00027561 | 0.00027561 | 0.00027561 |   0.0 |  0.00
Modify  | 0.40178    | 0.40178    | 0.40178    |   0.0 |  1.17
Other   |            | 0.06574    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.465222320392, Press = 11.2060655163182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17669.023   -17669.023   -17733.359   -17733.359    248.98839    248.98839    31771.195    31771.195   -1315.1048   -1315.1048 
   10000   -17667.897   -17667.897   -17734.191   -17734.191    256.56688    256.56688    31747.899    31747.899    935.45205    935.45205 
Loop time of 32.2712 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.677 ns/day, 8.964 hours/ns, 30.987 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    | 31.747     | 31.747     | 31.747     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096683   | 0.096683   | 0.096683   |   0.0 |  0.30
Output  | 0.00023631 | 0.00023631 | 0.00023631 |   0.0 |  0.00
Modify  | 0.36457    | 0.36457    | 0.36457    |   0.0 |  1.13
Other   |            | 0.06296    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.796513794263, Press = 1.45394809483553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17667.897   -17667.897   -17734.191   -17734.191    256.56688    256.56688    31747.899    31747.899    935.45205    935.45205 
   11000   -17666.843   -17666.843   -17732.416   -17732.416    253.77589    253.77589    31751.553    31751.553    842.46436    842.46436 
Loop time of 33.7634 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.618 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    | 33.193     | 33.193     | 33.193     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10353    | 0.10353    | 0.10353    |   0.0 |  0.31
Output  | 0.00015363 | 0.00015363 | 0.00015363 |   0.0 |  0.00
Modify  | 0.40048    | 0.40048    | 0.40048    |   0.0 |  1.19
Other   |            | 0.06663    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.442597305627, Press = 8.29278613260423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17666.843   -17666.843   -17732.416   -17732.416    253.77589    253.77589    31751.553    31751.553    842.46436    842.46436 
   12000   -17670.048   -17670.048   -17735.092   -17735.092    251.72896    251.72896    31776.313    31776.313   -1631.1456   -1631.1456 
Loop time of 36.0627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.396 ns/day, 10.017 hours/ns, 27.729 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    | 35.449     | 35.449     | 35.449     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11034    | 0.11034    | 0.11034    |   0.0 |  0.31
Output  | 0.00018844 | 0.00018844 | 0.00018844 |   0.0 |  0.00
Modify  | 0.43635    | 0.43635    | 0.43635    |   0.0 |  1.21
Other   |            | 0.06705    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.367810092694, Press = 2.30835639918118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17670.048   -17670.048   -17735.092   -17735.092    251.72896    251.72896    31776.313    31776.313   -1631.1456   -1631.1456 
   13000   -17663.504   -17663.504   -17732.297   -17732.297    266.23531    266.23531    31818.403    31818.403   -5872.5644   -5872.5644 
Loop time of 35.053 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.465 ns/day, 9.737 hours/ns, 28.528 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    | 34.478     | 34.478     | 34.478     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10445    | 0.10445    | 0.10445    |   0.0 |  0.30
Output  | 0.00018894 | 0.00018894 | 0.00018894 |   0.0 |  0.00
Modify  | 0.40532    | 0.40532    | 0.40532    |   0.0 |  1.16
Other   |            | 0.06484    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.465928114598, Press = 1.45026219320869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17663.504   -17663.504   -17732.297   -17732.297    266.23531    266.23531    31818.403    31818.403   -5872.5644   -5872.5644 
   14000   -17668.166   -17668.166   -17733.741   -17733.741    253.78239    253.78239    31759.624    31759.624    33.261443    33.261443 
Loop time of 33.4341 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.584 ns/day, 9.287 hours/ns, 29.910 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    | 32.878     | 32.878     | 32.878     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10206    | 0.10206    | 0.10206    |   0.0 |  0.31
Output  | 0.00015467 | 0.00015467 | 0.00015467 |   0.0 |  0.00
Modify  | 0.38925    | 0.38925    | 0.38925    |   0.0 |  1.16
Other   |            | 0.06504    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.588484490326, Press = 6.55213874079369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17668.166   -17668.166   -17733.741   -17733.741    253.78239    253.78239    31759.624    31759.624    33.261443    33.261443 
   15000   -17669.491   -17669.491   -17734.862   -17734.862    252.99098    252.99098     31780.44     31780.44   -1761.4468   -1761.4468 
Loop time of 34.7022 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.490 ns/day, 9.639 hours/ns, 28.817 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    | 34.106     | 34.106     | 34.106     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1066     | 0.1066     | 0.1066     |   0.0 |  0.31
Output  | 0.00015564 | 0.00015564 | 0.00015564 |   0.0 |  0.00
Modify  | 0.42042    | 0.42042    | 0.42042    |   0.0 |  1.21
Other   |            | 0.06907    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.556060174008, Press = 9.38959140398135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17669.491   -17669.491   -17734.862   -17734.862    252.99098    252.99098     31780.44     31780.44   -1761.4468   -1761.4468 
   16000   -17665.347   -17665.347   -17732.708   -17732.708    260.69625    260.69625    31779.354    31779.354   -1725.2003   -1725.2003 
Loop time of 36.7085 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.354 ns/day, 10.197 hours/ns, 27.242 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    | 36.11      | 36.11      | 36.11      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1085     | 0.1085     | 0.1085     |   0.0 |  0.30
Output  | 0.00023616 | 0.00023616 | 0.00023616 |   0.0 |  0.00
Modify  | 0.42317    | 0.42317    | 0.42317    |   0.0 |  1.15
Other   |            | 0.06685    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.625676096124, Press = 1.96556840275325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17665.347   -17665.347   -17732.708   -17732.708    260.69625    260.69625    31779.354    31779.354   -1725.2003   -1725.2003 
   17000   -17668.888   -17668.888   -17734.573   -17734.573    254.20737    254.20737    31769.797    31769.797   -1266.3646   -1266.3646 
Loop time of 34.7698 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.485 ns/day, 9.658 hours/ns, 28.761 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    | 34.18      | 34.18      | 34.18      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10562    | 0.10562    | 0.10562    |   0.0 |  0.30
Output  | 0.0001578  | 0.0001578  | 0.0001578  |   0.0 |  0.00
Modify  | 0.41712    | 0.41712    | 0.41712    |   0.0 |  1.20
Other   |            | 0.06736    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.745901760618, Press = 4.12777910271805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17668.888   -17668.888   -17734.573   -17734.573    254.20737    254.20737    31769.797    31769.797   -1266.3646   -1266.3646 
   18000   -17666.228   -17666.228   -17733.083   -17733.083     258.7347     258.7347    31760.172    31760.172    154.64584    154.64584 
Loop time of 32.5005 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.028 hours/ns, 30.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.968     | 31.968     | 31.968     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097531   | 0.097531   | 0.097531   |   0.0 |  0.30
Output  | 0.00015511 | 0.00015511 | 0.00015511 |   0.0 |  0.00
Modify  | 0.37195    | 0.37195    | 0.37195    |   0.0 |  1.14
Other   |            | 0.06283    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.784413076068, Press = 3.61243298169002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17666.228   -17666.228   -17733.083   -17733.083     258.7347     258.7347    31760.172    31760.172    154.64584    154.64584 
   19000   -17668.934   -17668.934   -17734.244   -17734.244    252.75691    252.75691    31769.643    31769.643   -1431.3502   -1431.3502 
Loop time of 33.2065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.602 ns/day, 9.224 hours/ns, 30.115 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    | 32.651     | 32.651     | 32.651     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10143    | 0.10143    | 0.10143    |   0.0 |  0.31
Output  | 0.00015518 | 0.00015518 | 0.00015518 |   0.0 |  0.00
Modify  | 0.38911    | 0.38911    | 0.38911    |   0.0 |  1.17
Other   |            | 0.06483    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.816554442551, Press = 4.82501268879258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17668.934   -17668.934   -17734.244   -17734.244    252.75691    252.75691    31769.643    31769.643   -1431.3502   -1431.3502 
   20000   -17668.725   -17668.725   -17733.385   -17733.385    250.24215    250.24215    31777.055    31777.055   -1772.3134   -1772.3134 
Loop time of 32.808 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.634 ns/day, 9.113 hours/ns, 30.480 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    | 32.267     | 32.267     | 32.267     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099231   | 0.099231   | 0.099231   |   0.0 |  0.30
Output  | 0.00015688 | 0.00015688 | 0.00015688 |   0.0 |  0.00
Modify  | 0.37782    | 0.37782    | 0.37782    |   0.0 |  1.15
Other   |            | 0.06352    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.648707649432, Press = 0.0650825094961331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17668.725   -17668.725   -17733.385   -17733.385    250.24215    250.24215    31777.055    31777.055   -1772.3134   -1772.3134 
   21000   -17670.156   -17670.156   -17734.227   -17734.227    247.96228    247.96228    31716.255    31716.255    3880.8953    3880.8953 
Loop time of 32.3568 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 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    | 31.834     | 31.834     | 31.834     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098292   | 0.098292   | 0.098292   |   0.0 |  0.30
Output  | 0.00015511 | 0.00015511 | 0.00015511 |   0.0 |  0.00
Modify  | 0.36443    | 0.36443    | 0.36443    |   0.0 |  1.13
Other   |            | 0.05991    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.578084721701, Press = 6.6496790614657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17670.156   -17670.156   -17734.227   -17734.227    247.96228    247.96228    31716.255    31716.255    3880.8953    3880.8953 
   22000   -17670.383   -17670.383   -17734.222   -17734.222    247.06247    247.06247    31756.597    31756.597    -37.65942    -37.65942 
Loop time of 32.4276 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.664 ns/day, 9.008 hours/ns, 30.838 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    | 31.9       | 31.9       | 31.9       |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097981   | 0.097981   | 0.097981   |   0.0 |  0.30
Output  | 0.00018043 | 0.00018043 | 0.00018043 |   0.0 |  0.00
Modify  | 0.36762    | 0.36762    | 0.36762    |   0.0 |  1.13
Other   |            | 0.06186    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.471295252177, Press = 2.9160641933963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17670.383   -17670.383   -17734.222   -17734.222    247.06247    247.06247    31756.597    31756.597    -37.65942    -37.65942 
   23000   -17665.276   -17665.276   -17732.461   -17732.461    260.01229    260.01229     31745.61     31745.61    1555.5087    1555.5087 
Loop time of 34.4113 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.511 ns/day, 9.559 hours/ns, 29.060 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    | 33.827     | 33.827     | 33.827     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10508    | 0.10508    | 0.10508    |   0.0 |  0.31
Output  | 0.00020712 | 0.00020712 | 0.00020712 |   0.0 |  0.00
Modify  | 0.41219    | 0.41219    | 0.41219    |   0.0 |  1.20
Other   |            | 0.06662    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.543066901906, Press = 1.5958354172845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17665.276   -17665.276   -17732.461   -17732.461    260.01229    260.01229     31745.61     31745.61    1555.5087    1555.5087 
   24000   -17668.823   -17668.823   -17733.203   -17733.203    249.15853    249.15853    31808.553    31808.553   -4926.4579   -4926.4579 
Loop time of 35.2839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.672     | 34.672     | 34.672     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.109      | 0.109      | 0.109      |   0.0 |  0.31
Output  | 0.00019487 | 0.00019487 | 0.00019487 |   0.0 |  0.00
Modify  | 0.43336    | 0.43336    | 0.43336    |   0.0 |  1.23
Other   |            | 0.06948    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.590680747869, Press = 2.90820515703715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17668.823   -17668.823   -17733.203   -17733.203    249.15853    249.15853    31808.553    31808.553   -4926.4579   -4926.4579 
   25000   -17667.555   -17667.555   -17733.544   -17733.544    255.38197    255.38197    31762.667    31762.667    127.46962    127.46962 
Loop time of 35.9734 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.402 ns/day, 9.993 hours/ns, 27.798 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    | 35.387     | 35.387     | 35.387     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10679    | 0.10679    | 0.10679    |   0.0 |  0.30
Output  | 0.00020848 | 0.00020848 | 0.00020848 |   0.0 |  0.00
Modify  | 0.41457    | 0.41457    | 0.41457    |   0.0 |  1.15
Other   |            | 0.06459    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.571455392123, Press = 1.71288745125154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17667.555   -17667.555   -17733.544   -17733.544    255.38197    255.38197    31762.667    31762.667    127.46962    127.46962 
   26000   -17669.578   -17669.578   -17734.223   -17734.223    250.18275    250.18275    31740.268    31740.268    1584.8154    1584.8154 
Loop time of 33.3938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.587 ns/day, 9.276 hours/ns, 29.946 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    | 32.842     | 32.842     | 32.842     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10059    | 0.10059    | 0.10059    |   0.0 |  0.30
Output  | 0.00015906 | 0.00015906 | 0.00015906 |   0.0 |  0.00
Modify  | 0.38615    | 0.38615    | 0.38615    |   0.0 |  1.16
Other   |            | 0.06469    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.564971893985, Press = 3.7164538169002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17669.578   -17669.578   -17734.223   -17734.223    250.18275    250.18275    31740.268    31740.268    1584.8154    1584.8154 
   27000   -17667.773   -17667.773   -17732.509   -17732.509     250.5355     250.5355    31755.851    31755.851     494.3383     494.3383 
Loop time of 34.6432 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.494 ns/day, 9.623 hours/ns, 28.866 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    | 34.077     | 34.077     | 34.077     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10326    | 0.10326    | 0.10326    |   0.0 |  0.30
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.39802    | 0.39802    | 0.39802    |   0.0 |  1.15
Other   |            | 0.06513    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.468058637218, Press = 1.28861505671941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17667.773   -17667.773   -17732.509   -17732.509     250.5355     250.5355    31755.851    31755.851     494.3383     494.3383 
   28000   -17669.714   -17669.714   -17733.528   -17733.528    246.96789    246.96789    31763.837    31763.837   -726.89246   -726.89246 
Loop time of 32.8661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.629 ns/day, 9.129 hours/ns, 30.426 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    | 32.326     | 32.326     | 32.326     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098665   | 0.098665   | 0.098665   |   0.0 |  0.30
Output  | 0.00023484 | 0.00023484 | 0.00023484 |   0.0 |  0.00
Modify  | 0.3761     | 0.3761     | 0.3761     |   0.0 |  1.14
Other   |            | 0.06469    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.386914478554, Press = 5.27758022706926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17669.714   -17669.714   -17733.528   -17733.528    246.96789    246.96789    31763.837    31763.837   -726.89246   -726.89246 
   29000     -17663.9     -17663.9   -17729.597   -17729.597    254.25219    254.25219     31790.19     31790.19   -2622.3161   -2622.3161 
Loop time of 32.4729 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 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    | 31.931     | 31.931     | 31.931     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099433   | 0.099433   | 0.099433   |   0.0 |  0.31
Output  | 0.00015433 | 0.00015433 | 0.00015433 |   0.0 |  0.00
Modify  | 0.37737    | 0.37737    | 0.37737    |   0.0 |  1.16
Other   |            | 0.06491    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.432938879486, Press = 1.40649720382145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     -17663.9     -17663.9   -17729.597   -17729.597    254.25219    254.25219     31790.19     31790.19   -2622.3161   -2622.3161 
   30000   -17669.747   -17669.747   -17735.225   -17735.225    253.40654    253.40654    31720.058    31720.058    3460.6722    3460.6722 
Loop time of 33.5032 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.579 ns/day, 9.306 hours/ns, 29.848 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    | 32.941     | 32.941     | 32.941     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10175    | 0.10175    | 0.10175    |   0.0 |  0.30
Output  | 0.00015443 | 0.00015443 | 0.00015443 |   0.0 |  0.00
Modify  | 0.39297    | 0.39297    | 0.39297    |   0.0 |  1.17
Other   |            | 0.06699    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.442003868471, Press = 1.55584054007028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17669.747   -17669.747   -17735.225   -17735.225    253.40654    253.40654    31720.058    31720.058    3460.6722    3460.6722 
   31000   -17667.577   -17667.577   -17732.316   -17732.316    250.54804    250.54804    31759.403    31759.403   -339.36425   -339.36425 
Loop time of 32.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.621 ns/day, 9.156 hours/ns, 30.340 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    | 32.415     | 32.415     | 32.415     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099199   | 0.099199   | 0.099199   |   0.0 |  0.30
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.38067    | 0.38067    | 0.38067    |   0.0 |  1.15
Other   |            | 0.06471    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.417703632283, Press = 2.90623748484787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17667.577   -17667.577   -17732.316   -17732.316    250.54804    250.54804    31759.403    31759.403   -339.36425   -339.36425 
   32000   -17670.446   -17670.446   -17735.686   -17735.686    252.48596    252.48596    31746.628    31746.628    1123.9876    1123.9876 
Loop time of 31.4617 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.746 ns/day, 8.739 hours/ns, 31.785 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    | 30.956     | 30.956     | 30.956     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094028   | 0.094028   | 0.094028   |   0.0 |  0.30
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.34966    | 0.34966    | 0.34966    |   0.0 |  1.11
Other   |            | 0.06133    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.376500533152, Press = 2.7939502791908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17670.446   -17670.446   -17735.686   -17735.686    252.48596    252.48596    31746.628    31746.628    1123.9876    1123.9876 
   33000   -17667.553   -17667.553   -17733.682   -17733.682    255.92547    255.92547    31750.769    31750.769    401.43294    401.43294 
Loop time of 31.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.762 ns/day, 8.690 hours/ns, 31.965 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    | 30.782     | 30.782     | 30.782     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093039   | 0.093039   | 0.093039   |   0.0 |  0.30
Output  | 0.00015554 | 0.00015554 | 0.00015554 |   0.0 |  0.00
Modify  | 0.34795    | 0.34795    | 0.34795    |   0.0 |  1.11
Other   |            | 0.06068    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.297137082243, Press = 1.84404620634532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17667.553   -17667.553   -17733.682   -17733.682    255.92547    255.92547    31750.769    31750.769    401.43294    401.43294 
   34000   -17668.429   -17668.429    -17732.56    -17732.56      248.194      248.194    31740.381    31740.381    2022.6515    2022.6515 
Loop time of 31.2458 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.679 hours/ns, 32.004 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    | 30.744     | 30.744     | 30.744     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092614   | 0.092614   | 0.092614   |   0.0 |  0.30
Output  | 0.00015562 | 0.00015562 | 0.00015562 |   0.0 |  0.00
Modify  | 0.34791    | 0.34791    | 0.34791    |   0.0 |  1.11
Other   |            | 0.06128    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.247265287495, Press = 2.55609466702587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17668.429   -17668.429    -17732.56    -17732.56      248.194      248.194    31740.381    31740.381    2022.6515    2022.6515 
   35000    -17665.61    -17665.61   -17730.632   -17730.632    251.63999    251.63999    31811.329    31811.329   -4993.9875   -4993.9875 
Loop time of 31.2745 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 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    | 30.774     | 30.774     | 30.774     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092453   | 0.092453   | 0.092453   |   0.0 |  0.30
Output  | 0.0001574  | 0.0001574  | 0.0001574  |   0.0 |  0.00
Modify  | 0.34752    | 0.34752    | 0.34752    |   0.0 |  1.11
Other   |            | 0.06073    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237391403673, Press = 2.26303182625624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17665.61    -17665.61   -17730.632   -17730.632    251.63999    251.63999    31811.329    31811.329   -4993.9875   -4993.9875 
   36000   -17669.665   -17669.665   -17734.286   -17734.286    250.08702    250.08702    31745.527    31745.527    1883.7182    1883.7182 
Loop time of 31.2132 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 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    | 30.713     | 30.713     | 30.713     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092395   | 0.092395   | 0.092395   |   0.0 |  0.30
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.34708    | 0.34708    | 0.34708    |   0.0 |  1.11
Other   |            | 0.06074    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.279915484004, Press = 1.36224884577501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17669.665   -17669.665   -17734.286   -17734.286    250.08702    250.08702    31745.527    31745.527    1883.7182    1883.7182 
   37000   -17668.983   -17668.983   -17733.781   -17733.781    250.77538    250.77538    31774.202    31774.202   -1549.4649   -1549.4649 
Loop time of 31.2654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.685 hours/ns, 31.984 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    | 30.764     | 30.764     | 30.764     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092125   | 0.092125   | 0.092125   |   0.0 |  0.29
Output  | 0.00018691 | 0.00018691 | 0.00018691 |   0.0 |  0.00
Modify  | 0.34823    | 0.34823    | 0.34823    |   0.0 |  1.11
Other   |            | 0.06092    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.303779987955, Press = 1.63277110243024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17668.983   -17668.983   -17733.781   -17733.781    250.77538    250.77538    31774.202    31774.202   -1549.4649   -1549.4649 
   38000   -17667.725   -17667.725   -17732.427   -17732.427    250.40364    250.40364    31762.898    31762.898    7.3144497    7.3144497 
Loop time of 31.2802 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.762 ns/day, 8.689 hours/ns, 31.969 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    | 30.779     | 30.779     | 30.779     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092344   | 0.092344   | 0.092344   |   0.0 |  0.30
Output  | 0.00015144 | 0.00015144 | 0.00015144 |   0.0 |  0.00
Modify  | 0.34807    | 0.34807    | 0.34807    |   0.0 |  1.11
Other   |            | 0.06103    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.282450507679, Press = 1.48685816613024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17667.725   -17667.725   -17732.427   -17732.427    250.40364    250.40364    31762.898    31762.898    7.3144497    7.3144497 
   39000   -17668.478   -17668.478   -17734.137   -17734.137    254.10674    254.10674    31800.422    31800.422    -3961.972    -3961.972 
Loop time of 31.2396 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.011 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    | 30.737     | 30.737     | 30.737     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093187   | 0.093187   | 0.093187   |   0.0 |  0.30
Output  | 0.00015758 | 0.00015758 | 0.00015758 |   0.0 |  0.00
Modify  | 0.34835    | 0.34835    | 0.34835    |   0.0 |  1.12
Other   |            | 0.06061    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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 = 253.259919481418, Press = 2.13052448033094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17668.478   -17668.478   -17734.137   -17734.137    254.10674    254.10674    31800.422    31800.422    -3961.972    -3961.972 
   40000   -17667.418   -17667.418   -17733.317   -17733.317    255.03561    255.03561    31741.719    31741.719    1700.6072    1700.6072 
Loop time of 31.237 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.677 hours/ns, 32.013 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.735     | 30.735     | 30.735     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093403   | 0.093403   | 0.093403   |   0.0 |  0.30
Output  | 0.0001531  | 0.0001531  | 0.0001531  |   0.0 |  0.00
Modify  | 0.34779    | 0.34779    | 0.34779    |   0.0 |  1.11
Other   |            | 0.06109    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.285457310951, Press = 1.14793990276317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17667.418   -17667.418   -17733.317   -17733.317    255.03561    255.03561    31741.719    31741.719    1700.6072    1700.6072 
   41000   -17670.256   -17670.256   -17735.707   -17735.707    253.29913    253.29913    31792.264    31792.264   -3231.2585   -3231.2585 
Loop time of 31.2393 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.011 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    | 30.737     | 30.737     | 30.737     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093257   | 0.093257   | 0.093257   |   0.0 |  0.30
Output  | 0.00019912 | 0.00019912 | 0.00019912 |   0.0 |  0.00
Modify  | 0.34761    | 0.34761    | 0.34761    |   0.0 |  1.11
Other   |            | 0.06081    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.227286702535, Press = 2.38367764484286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17670.256   -17670.256   -17735.707   -17735.707    253.29913    253.29913    31792.264    31792.264   -3231.2585   -3231.2585 
   42000   -17666.524   -17666.524   -17732.866   -17732.866    256.75031    256.75031    31743.928    31743.928    1316.1584    1316.1584 
Loop time of 31.2306 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 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    | 30.729     | 30.729     | 30.729     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092706   | 0.092706   | 0.092706   |   0.0 |  0.30
Output  | 0.00015456 | 0.00015456 | 0.00015456 |   0.0 |  0.00
Modify  | 0.34748    | 0.34748    | 0.34748    |   0.0 |  1.11
Other   |            | 0.06081    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.222302499005, Press = 1.41462584263653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17666.524   -17666.524   -17732.866   -17732.866    256.75031    256.75031    31743.928    31743.928    1316.1584    1316.1584 
   43000    -17668.86    -17668.86   -17734.193   -17734.193    252.84741    252.84741    31787.332    31787.332   -2725.4876   -2725.4876 
Loop time of 31.2226 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 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    | 30.722     | 30.722     | 30.722     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093171   | 0.093171   | 0.093171   |   0.0 |  0.30
Output  | 0.00015774 | 0.00015774 | 0.00015774 |   0.0 |  0.00
Modify  | 0.3469     | 0.3469     | 0.3469     |   0.0 |  1.11
Other   |            | 0.06057    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.245403725853, Press = 0.859647160293204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -17668.86    -17668.86   -17734.193   -17734.193    252.84741    252.84741    31787.332    31787.332   -2725.4876   -2725.4876 
   44000   -17666.639   -17666.639   -17731.972   -17731.972    252.84433    252.84433    31736.989    31736.989    2441.7654    2441.7654 
Loop time of 31.2364 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.677 hours/ns, 32.014 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    | 30.736     | 30.736     | 30.736     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092615   | 0.092615   | 0.092615   |   0.0 |  0.30
Output  | 0.00019398 | 0.00019398 | 0.00019398 |   0.0 |  0.00
Modify  | 0.34718    | 0.34718    | 0.34718    |   0.0 |  1.11
Other   |            | 0.06072    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.271686363156, Press = 0.89928087305255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17666.639   -17666.639   -17731.972   -17731.972    252.84433    252.84433    31736.989    31736.989    2441.7654    2441.7654 
   45000   -17670.043   -17670.043   -17734.399   -17734.399    249.06627    249.06627    31767.721    31767.721   -956.44398   -956.44398 
Loop time of 31.2571 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.764 ns/day, 8.683 hours/ns, 31.993 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    | 30.756     | 30.756     | 30.756     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092378   | 0.092378   | 0.092378   |   0.0 |  0.30
Output  | 0.00015527 | 0.00015527 | 0.00015527 |   0.0 |  0.00
Modify  | 0.34794    | 0.34794    | 0.34794    |   0.0 |  1.11
Other   |            | 0.06085    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24372691372, Press = 1.76584655073808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17670.043   -17670.043   -17734.399   -17734.399    249.06627    249.06627    31767.721    31767.721   -956.44398   -956.44398 
   46000    -17668.22    -17668.22   -17732.799   -17732.799    249.92491    249.92491    31725.773    31725.773    3586.9239    3586.9239 
Loop time of 31.2338 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 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    | 30.733     | 30.733     | 30.733     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092591   | 0.092591   | 0.092591   |   0.0 |  0.30
Output  | 0.00019653 | 0.00019653 | 0.00019653 |   0.0 |  0.00
Modify  | 0.34765    | 0.34765    | 0.34765    |   0.0 |  1.11
Other   |            | 0.06044    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.225336844905, Press = 0.758875601532552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000    -17668.22    -17668.22   -17732.799   -17732.799    249.92491    249.92491    31725.773    31725.773    3586.9239    3586.9239 
   47000   -17670.533   -17670.533   -17735.016   -17735.016    249.55642    249.55642    31808.826    31808.826     -4689.99     -4689.99 
Loop time of 31.2747 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 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    | 30.774     | 30.774     | 30.774     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09271    | 0.09271    | 0.09271    |   0.0 |  0.30
Output  | 0.00015706 | 0.00015706 | 0.00015706 |   0.0 |  0.00
Modify  | 0.34738    | 0.34738    | 0.34738    |   0.0 |  1.11
Other   |            | 0.06077    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.181189717695, Press = 1.22212166806639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17670.533   -17670.533   -17735.016   -17735.016    249.55642    249.55642    31808.826    31808.826     -4689.99     -4689.99 
   48000   -17666.795   -17666.795   -17733.475   -17733.475    258.06043    258.06043    31720.204    31720.204    4145.9338    4145.9338 
Loop time of 31.2286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 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    | 30.727     | 30.727     | 30.727     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093198   | 0.093198   | 0.093198   |   0.0 |  0.30
Output  | 0.00015396 | 0.00015396 | 0.00015396 |   0.0 |  0.00
Modify  | 0.34726    | 0.34726    | 0.34726    |   0.0 |  1.11
Other   |            | 0.06074    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.206395136203, Press = 1.46291331093322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17666.795   -17666.795   -17733.475   -17733.475    258.06043    258.06043    31720.204    31720.204    4145.9338    4145.9338 
   49000   -17670.192   -17670.192   -17734.729   -17734.729    249.76131    249.76131    31766.934    31766.934   -816.12203   -816.12203 
Loop time of 31.2132 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 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    | 30.712     | 30.712     | 30.712     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092604   | 0.092604   | 0.092604   |   0.0 |  0.30
Output  | 0.0001571  | 0.0001571  | 0.0001571  |   0.0 |  0.00
Modify  | 0.3479     | 0.3479     | 0.3479     |   0.0 |  1.11
Other   |            | 0.06023    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.172719130171, Press = 1.74204417362308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17670.192   -17670.192   -17734.729   -17734.729    249.76131    249.76131    31766.934    31766.934   -816.12203   -816.12203 
   50000    -17669.49    -17669.49   -17734.161   -17734.161     250.2841     250.2841    31746.686    31746.686    1156.5182    1156.5182 
Loop time of 31.2154 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 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    | 30.715     | 30.715     | 30.715     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091979   | 0.091979   | 0.091979   |   0.0 |  0.29
Output  | 0.00015688 | 0.00015688 | 0.00015688 |   0.0 |  0.00
Modify  | 0.34755    | 0.34755    | 0.34755    |   0.0 |  1.11
Other   |            | 0.06092    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173214132361, Press = 0.8214791219884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000    -17669.49    -17669.49   -17734.161   -17734.161     250.2841     250.2841    31746.686    31746.686    1156.5182    1156.5182 
   51000   -17668.022   -17668.022   -17733.224   -17733.224    252.33639    252.33639    31767.364    31767.364   -614.88995   -614.88995 
Loop time of 31.2371 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.677 hours/ns, 32.013 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    | 30.736     | 30.736     | 30.736     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09267    | 0.09267    | 0.09267    |   0.0 |  0.30
Output  | 0.00015648 | 0.00015648 | 0.00015648 |   0.0 |  0.00
Modify  | 0.34699    | 0.34699    | 0.34699    |   0.0 |  1.11
Other   |            | 0.06103    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.121034769754, Press = 0.984736816246092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17668.022   -17668.022   -17733.224   -17733.224    252.33639    252.33639    31767.364    31767.364   -614.88995   -614.88995 
   52000   -17669.504   -17669.504   -17734.843   -17734.843    252.86875    252.86875    31728.341    31728.341    3278.5231    3278.5231 
Loop time of 31.245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.679 hours/ns, 32.005 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    | 30.744     | 30.744     | 30.744     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092455   | 0.092455   | 0.092455   |   0.0 |  0.30
Output  | 0.0001555  | 0.0001555  | 0.0001555  |   0.0 |  0.00
Modify  | 0.34768    | 0.34768    | 0.34768    |   0.0 |  1.11
Other   |            | 0.0603     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.106675835423, Press = 0.896117325006684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17669.504   -17669.504   -17734.843   -17734.843    252.86875    252.86875    31728.341    31728.341    3278.5231    3278.5231 
   53000   -17666.937   -17666.937   -17731.804   -17731.804    251.04356    251.04356     31787.69     31787.69   -2655.3273   -2655.3273 
Loop time of 31.2254 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 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    | 30.724     | 30.724     | 30.724     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092283   | 0.092283   | 0.092283   |   0.0 |  0.30
Output  | 0.00043724 | 0.00043724 | 0.00043724 |   0.0 |  0.00
Modify  | 0.34731    | 0.34731    | 0.34731    |   0.0 |  1.11
Other   |            | 0.06099    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.147717460608, Press = 1.51200191267866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17666.937   -17666.937   -17731.804   -17731.804    251.04356    251.04356     31787.69     31787.69   -2655.3273   -2655.3273 
   54000   -17668.888   -17668.888   -17734.093   -17734.093    252.35222    252.35222    31728.926    31728.926    2673.5971    2673.5971 
Loop time of 31.2257 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.724     | 30.724     | 30.724     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093277   | 0.093277   | 0.093277   |   0.0 |  0.30
Output  | 0.00015446 | 0.00015446 | 0.00015446 |   0.0 |  0.00
Modify  | 0.34737    | 0.34737    | 0.34737    |   0.0 |  1.11
Other   |            | 0.06083    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152055151686, Press = 0.834490880169962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17668.888   -17668.888   -17734.093   -17734.093    252.35222    252.35222    31728.926    31728.926    2673.5971    2673.5971 
   55000   -17666.729   -17666.729   -17733.696   -17733.696    259.16645    259.16645    31782.732    31782.732   -2531.9891   -2531.9891 
Loop time of 31.2708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.686 hours/ns, 31.979 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    | 30.768     | 30.768     | 30.768     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092709   | 0.092709   | 0.092709   |   0.0 |  0.30
Output  | 0.00015597 | 0.00015597 | 0.00015597 |   0.0 |  0.00
Modify  | 0.34858    | 0.34858    | 0.34858    |   0.0 |  1.11
Other   |            | 0.06131    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111997.0 ave      111997 max      111997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111997
Ave neighs/atom = 55.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152697136112, Press = 1.66752933925016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17666.729   -17666.729   -17733.696   -17733.696    259.16645    259.16645    31782.732    31782.732   -2531.9891   -2531.9891 
   56000   -17670.533   -17670.533   -17735.404   -17735.404    251.05928    251.05928    31764.364    31764.364   -439.48832   -439.48832 
Loop time of 31.2481 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.746     | 30.746     | 30.746     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092908   | 0.092908   | 0.092908   |   0.0 |  0.30
Output  | 0.00015529 | 0.00015529 | 0.00015529 |   0.0 |  0.00
Modify  | 0.34806    | 0.34806    | 0.34806    |   0.0 |  1.11
Other   |            | 0.06126    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.188883763386, Press = 0.206816653136526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17670.533   -17670.533   -17735.404   -17735.404    251.05928    251.05928    31764.364    31764.364   -439.48832   -439.48832 
   57000   -17667.586   -17667.586   -17733.347   -17733.347    254.50171    254.50171     31765.43     31765.43    -441.3296    -441.3296 
Loop time of 31.24 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.010 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.737     | 30.737     | 30.737     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093308   | 0.093308   | 0.093308   |   0.0 |  0.30
Output  | 0.00015615 | 0.00015615 | 0.00015615 |   0.0 |  0.00
Modify  | 0.34841    | 0.34841    | 0.34841    |   0.0 |  1.12
Other   |            | 0.06072    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.184237385279, Press = 1.78350081809677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -17667.586   -17667.586   -17733.347   -17733.347    254.50171    254.50171     31765.43     31765.43    -441.3296    -441.3296 
   58000   -17670.874   -17670.874   -17734.708   -17734.708    247.04205    247.04205    31740.116    31740.116    2018.8422    2018.8422 
Loop time of 31.2162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 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    | 30.715     | 30.715     | 30.715     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092275   | 0.092275   | 0.092275   |   0.0 |  0.30
Output  | 0.0001541  | 0.0001541  | 0.0001541  |   0.0 |  0.00
Modify  | 0.34773    | 0.34773    | 0.34773    |   0.0 |  1.11
Other   |            | 0.06123    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111998.0 ave      111998 max      111998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111998
Ave neighs/atom = 55.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.166027879259, Press = 1.34630942050325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -17670.874   -17670.874   -17734.708   -17734.708    247.04205    247.04205    31740.116    31740.116    2018.8422    2018.8422 
   59000   -17666.955   -17666.955   -17733.053   -17733.053    255.80722    255.80722    31770.456    31770.456   -809.31168   -809.31168 
Loop time of 31.2552 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.764 ns/day, 8.682 hours/ns, 31.995 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    | 30.753     | 30.753     | 30.753     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093219   | 0.093219   | 0.093219   |   0.0 |  0.30
Output  | 0.00015567 | 0.00015567 | 0.00015567 |   0.0 |  0.00
Modify  | 0.34834    | 0.34834    | 0.34834    |   0.0 |  1.11
Other   |            | 0.06083    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        111999.0 ave      111999 max      111999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 111999
Ave neighs/atom = 55.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139340377688, Press = 1.46242937079564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -17666.955   -17666.955   -17733.053   -17733.053    255.80722    255.80722    31770.456    31770.456   -809.31168   -809.31168 
   60000    -17669.63    -17669.63   -17735.238   -17735.238    253.90919    253.90919    31728.594    31728.594    3303.3879    3303.3879 
Loop time of 31.2337 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 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    | 30.732     | 30.732     | 30.732     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092253   | 0.092253   | 0.092253   |   0.0 |  0.30
Output  | 0.00019326 | 0.00019326 | 0.00019326 |   0.0 |  0.00
Modify  | 0.3482     | 0.3482     | 0.3482     |   0.0 |  1.11
Other   |            | 0.06109    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        112000.0 ave      112000 max      112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 112000
Ave neighs/atom = 56.000000
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31759.4674931899

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0