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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8296494334936138*${_u_distance}
variable latticeconst_converted equal 2.8296494334936138*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.82964943349361
Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXnM0Cvx/Fe_nmFe.2021.mod.adp.txt Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22656.7650870723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22656.7650870723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22656.7650870723 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_906654900816_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1965966
  ghost atom cutoff = 8.1965966
  binsize = 4.0982983, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8685.7259   -8685.7259   -8751.1375   -8751.1375       253.15       253.15    22656.765    22656.765    3083.7654    3083.7654 
    1000   -8617.7393   -8617.7393   -8681.3806   -8681.3806    246.29837    246.29837    22883.175    22883.175   -2127.5744   -2127.5744 
Loop time of 79.4975 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.083 hours/ns, 12.579 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    | 78.489     | 78.489     | 78.489     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21047    | 0.21047    | 0.21047    |   0.0 |  0.26
Output  | 0.00031256 | 0.00031256 | 0.00031256 |   0.0 |  0.00
Modify  | 0.69517    | 0.69517    | 0.69517    |   0.0 |  0.87
Other   |            | 0.1025     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180000.0 ave      180000 max      180000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180000
Ave neighs/atom = 90.000000
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8617.7393   -8617.7393   -8681.3806   -8681.3806    246.29837    246.29837    22883.175    22883.175   -2127.5744   -2127.5744 
    2000   -8617.1669   -8617.1669   -8686.6832   -8686.6832    269.03511    269.03511    22843.226    22843.226    346.56718    346.56718 
Loop time of 77.3177 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.117 ns/day, 21.477 hours/ns, 12.934 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    | 76.345     | 76.345     | 76.345     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20329    | 0.20329    | 0.20329    |   0.0 |  0.26
Output  | 0.00026897 | 0.00026897 | 0.00026897 |   0.0 |  0.00
Modify  | 0.66765    | 0.66765    | 0.66765    |   0.0 |  0.86
Other   |            | 0.1017     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180011.0 ave      180011 max      180011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180011
Ave neighs/atom = 90.005500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8617.1669   -8617.1669   -8686.6832   -8686.6832    269.03511    269.03511    22843.226    22843.226    346.56718    346.56718 
    3000   -8619.5327   -8619.5327   -8686.2758   -8686.2758    258.30249    258.30249    22851.893    22851.893   -543.26791   -543.26791 
Loop time of 65.4765 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.320 ns/day, 18.188 hours/ns, 15.273 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    | 64.658     | 64.658     | 64.658     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17339    | 0.17339    | 0.17339    |   0.0 |  0.26
Output  | 0.00018491 | 0.00018491 | 0.00018491 |   0.0 |  0.00
Modify  | 0.55358    | 0.55358    | 0.55358    |   0.0 |  0.85
Other   |            | 0.09095    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180033.0 ave      180033 max      180033 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180033
Ave neighs/atom = 90.016500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8619.5327   -8619.5327   -8686.2758   -8686.2758    258.30249    258.30249    22851.893    22851.893   -543.26791   -543.26791 
    4000   -8616.6115   -8616.6115    -8680.695    -8680.695    248.00992    248.00992     22864.36     22864.36   -619.52539   -619.52539 
Loop time of 66.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.309 ns/day, 18.337 hours/ns, 15.148 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    | 65.196     | 65.196     | 65.196     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17439    | 0.17439    | 0.17439    |   0.0 |  0.26
Output  | 0.00030986 | 0.00030986 | 0.00030986 |   0.0 |  0.00
Modify  | 0.55444    | 0.55444    | 0.55444    |   0.0 |  0.84
Other   |            | 0.08966    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180043.0 ave      180043 max      180043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180043
Ave neighs/atom = 90.021500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8616.6115   -8616.6115    -8680.695    -8680.695    248.00992    248.00992     22864.36     22864.36   -619.52539   -619.52539 
    5000   -8620.3172   -8620.3172    -8682.987    -8682.987    242.53869    242.53869    22831.089    22831.089    1362.4914    1362.4914 
Loop time of 64.7987 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.333 ns/day, 18.000 hours/ns, 15.432 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.977     | 63.977     | 63.977     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17515    | 0.17515    | 0.17515    |   0.0 |  0.27
Output  | 0.00015269 | 0.00015269 | 0.00015269 |   0.0 |  0.00
Modify  | 0.55311    | 0.55311    | 0.55311    |   0.0 |  0.85
Other   |            | 0.09315    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.712312011934, Press = -517.070085452702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8620.3172   -8620.3172    -8682.987    -8682.987    242.53869    242.53869    22831.089    22831.089    1362.4914    1362.4914 
    6000   -8617.8418   -8617.8418   -8684.6254   -8684.6254    258.45942    258.45942    22876.285    22876.285    -1984.416    -1984.416 
Loop time of 64.9204 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.331 ns/day, 18.033 hours/ns, 15.403 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    | 64.094     | 64.094     | 64.094     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17144    | 0.17144    | 0.17144    |   0.0 |  0.26
Output  | 0.00015263 | 0.00015263 | 0.00015263 |   0.0 |  0.00
Modify  | 0.56558    | 0.56558    | 0.56558    |   0.0 |  0.87
Other   |            | 0.08878    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180124.0 ave      180124 max      180124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180124
Ave neighs/atom = 90.062000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.432021235434, Press = -53.185194520537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8617.8418   -8617.8418   -8684.6254   -8684.6254    258.45942    258.45942    22876.285    22876.285    -1984.416    -1984.416 
    7000   -8622.5158   -8622.5158   -8690.2606   -8690.2606     262.1794     262.1794    22825.073    22825.073    984.52782    984.52782 
Loop time of 66.3674 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.302 ns/day, 18.435 hours/ns, 15.068 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    | 65.526     | 65.526     | 65.526     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17515    | 0.17515    | 0.17515    |   0.0 |  0.26
Output  | 0.00023772 | 0.00023772 | 0.00023772 |   0.0 |  0.00
Modify  | 0.57827    | 0.57827    | 0.57827    |   0.0 |  0.87
Other   |            | 0.0878     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180015.0 ave      180015 max      180015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180015
Ave neighs/atom = 90.007500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.120172144227, Press = 23.4522177197503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8622.5158   -8622.5158   -8690.2606   -8690.2606     262.1794     262.1794    22825.073    22825.073    984.52782    984.52782 
    8000   -8617.4738   -8617.4738   -8684.1642   -8684.1642    258.09873    258.09873    22857.935    22857.935   -529.04584   -529.04584 
Loop time of 53.7857 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.606 ns/day, 14.940 hours/ns, 18.592 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    | 53.131     | 53.131     | 53.131     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14122    | 0.14122    | 0.14122    |   0.0 |  0.26
Output  | 0.00026211 | 0.00026211 | 0.00026211 |   0.0 |  0.00
Modify  | 0.43852    | 0.43852    | 0.43852    |   0.0 |  0.82
Other   |            | 0.07478    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180046.0 ave      180046 max      180046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180046
Ave neighs/atom = 90.023000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.882682603631, Press = -33.8953768974078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8617.4738   -8617.4738   -8684.1642   -8684.1642    258.09873    258.09873    22857.935    22857.935   -529.04584   -529.04584 
    9000    -8620.401    -8620.401   -8683.0623   -8683.0623    242.50555    242.50555    22851.612    22851.612   -21.116484   -21.116484 
Loop time of 58.0486 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.488 ns/day, 16.125 hours/ns, 17.227 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    | 57.333     | 57.333     | 57.333     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1525     | 0.1525     | 0.1525     |   0.0 |  0.26
Output  | 0.00015824 | 0.00015824 | 0.00015824 |   0.0 |  0.00
Modify  | 0.48413    | 0.48413    | 0.48413    |   0.0 |  0.83
Other   |            | 0.0785     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180056.0 ave      180056 max      180056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180056
Ave neighs/atom = 90.028000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.877648567674, Press = 4.02026848882013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8620.401    -8620.401   -8683.0623   -8683.0623    242.50555    242.50555    22851.612    22851.612   -21.116484   -21.116484 
   10000   -8617.1364   -8617.1364   -8682.8843   -8682.8843    254.45125    254.45125    22839.817    22839.817    1089.5292    1089.5292 
Loop time of 49.4241 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.748 ns/day, 13.729 hours/ns, 20.233 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    | 48.826     | 48.826     | 48.826     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13191    | 0.13191    | 0.13191    |   0.0 |  0.27
Output  | 0.00015153 | 0.00015153 | 0.00015153 |   0.0 |  0.00
Modify  | 0.39713    | 0.39713    | 0.39713    |   0.0 |  0.80
Other   |            | 0.06923    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180059.0 ave      180059 max      180059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180059
Ave neighs/atom = 90.029500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.912653010408, Press = -8.80089984482402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8617.1364   -8617.1364   -8682.8843   -8682.8843    254.45125    254.45125    22839.817    22839.817    1089.5292    1089.5292 
   11000   -8618.3005   -8618.3005   -8685.1558   -8685.1558    258.73694    258.73694    22871.619    22871.619   -1720.1654   -1720.1654 
Loop time of 48.601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.778 ns/day, 13.500 hours/ns, 20.576 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.018     | 48.018     | 48.018     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12872    | 0.12872    | 0.12872    |   0.0 |  0.26
Output  | 0.00015727 | 0.00015727 | 0.00015727 |   0.0 |  0.00
Modify  | 0.38545    | 0.38545    | 0.38545    |   0.0 |  0.79
Other   |            | 0.0686     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180098.0 ave      180098 max      180098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180098
Ave neighs/atom = 90.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.305794963713, Press = -6.10830817867579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8618.3005   -8618.3005   -8685.1558   -8685.1558    258.73694    258.73694    22871.619    22871.619   -1720.1654   -1720.1654 
   12000   -8617.8913   -8617.8913   -8681.4497   -8681.4497    245.97761    245.97761    22827.917    22827.917    2025.4732    2025.4732 
Loop time of 49.3251 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 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    | 48.735     | 48.735     | 48.735     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.26
Output  | 0.00016068 | 0.00016068 | 0.00016068 |   0.0 |  0.00
Modify  | 0.39058    | 0.39058    | 0.39058    |   0.0 |  0.79
Other   |            | 0.06933    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179987.0 ave      179987 max      179987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179987
Ave neighs/atom = 89.993500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.432749469213, Press = -1.80068852160793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8617.8913   -8617.8913   -8681.4497   -8681.4497    245.97761    245.97761    22827.917    22827.917    2025.4732    2025.4732 
   13000   -8621.1318   -8621.1318   -8684.6939   -8684.6939    245.99203    245.99203    22866.303    22866.303   -1394.7568   -1394.7568 
Loop time of 49.4851 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.886     | 48.886     | 48.886     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13125    | 0.13125    | 0.13125    |   0.0 |  0.27
Output  | 0.00015169 | 0.00015169 | 0.00015169 |   0.0 |  0.00
Modify  | 0.39812    | 0.39812    | 0.39812    |   0.0 |  0.80
Other   |            | 0.07009    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180109.0 ave      180109 max      180109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180109
Ave neighs/atom = 90.054500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.355775132254, Press = -9.56674649149626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8621.1318   -8621.1318   -8684.6939   -8684.6939    245.99203    245.99203    22866.303    22866.303   -1394.7568   -1394.7568 
   14000   -8616.5046   -8616.5046   -8680.6189   -8680.6189    248.12915    248.12915    22850.779    22850.779    525.18742    525.18742 
Loop time of 49.0961 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.760 ns/day, 13.638 hours/ns, 20.368 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.505     | 48.505     | 48.505     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12997    | 0.12997    | 0.12997    |   0.0 |  0.26
Output  | 0.00024273 | 0.00024273 | 0.00024273 |   0.0 |  0.00
Modify  | 0.3912     | 0.3912     | 0.3912     |   0.0 |  0.80
Other   |            | 0.06936    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180016.0 ave      180016 max      180016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180016
Ave neighs/atom = 90.008000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.305635487219, Press = 6.68479985526058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8616.5046   -8616.5046   -8680.6189   -8680.6189    248.12915    248.12915    22850.779    22850.779    525.18742    525.18742 
   15000   -8619.0269   -8619.0269   -8683.6463   -8683.6463    250.08394    250.08394    22816.465    22816.465    2661.9479    2661.9479 
Loop time of 49.6189 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.741 ns/day, 13.783 hours/ns, 20.154 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    | 49.024     | 49.024     | 49.024     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1317     | 0.1317     | 0.1317     |   0.0 |  0.27
Output  | 0.00019149 | 0.00019149 | 0.00019149 |   0.0 |  0.00
Modify  | 0.3932     | 0.3932     | 0.3932     |   0.0 |  0.79
Other   |            | 0.06972    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180108.0 ave      180108 max      180108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180108
Ave neighs/atom = 90.054000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.230370327041, Press = -12.1311194191503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8619.0269   -8619.0269   -8683.6463   -8683.6463    250.08394    250.08394    22816.465    22816.465    2661.9479    2661.9479 
   16000   -8617.7458   -8617.7458   -8682.9993   -8682.9993    252.53778    252.53778    22875.256    22875.256   -1820.2889   -1820.2889 
Loop time of 49.663 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.740 ns/day, 13.795 hours/ns, 20.136 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    | 49.064     | 49.064     | 49.064     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.27
Output  | 0.00015018 | 0.00015018 | 0.00015018 |   0.0 |  0.00
Modify  | 0.39685    | 0.39685    | 0.39685    |   0.0 |  0.80
Other   |            | 0.06976    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180126.0 ave      180126 max      180126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180126
Ave neighs/atom = 90.063000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.208786669539, Press = -1.07669379716939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8617.7458   -8617.7458   -8682.9993   -8682.9993    252.53778    252.53778    22875.256    22875.256   -1820.2889   -1820.2889 
   17000    -8617.674    -8617.674   -8683.4233   -8683.4233    254.45645    254.45645    22838.426    22838.426     1018.894     1018.894 
Loop time of 49.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.795     | 48.795     | 48.795     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13049    | 0.13049    | 0.13049    |   0.0 |  0.26
Output  | 0.00015036 | 0.00015036 | 0.00015036 |   0.0 |  0.00
Modify  | 0.39456    | 0.39456    | 0.39456    |   0.0 |  0.80
Other   |            | 0.06973    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179983.0 ave      179983 max      179983 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179983
Ave neighs/atom = 89.991500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.15232948276, Press = 0.337009191941036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8617.674    -8617.674   -8683.4233   -8683.4233    254.45645    254.45645    22838.426    22838.426     1018.894     1018.894 
   18000   -8620.6558   -8620.6558   -8684.6625   -8684.6625     247.7126     247.7126    22859.529    22859.529   -868.49434   -868.49434 
Loop time of 49.439 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.748 ns/day, 13.733 hours/ns, 20.227 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.849     | 48.849     | 48.849     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13002    | 0.13002    | 0.13002    |   0.0 |  0.26
Output  | 0.00015662 | 0.00015662 | 0.00015662 |   0.0 |  0.00
Modify  | 0.39025    | 0.39025    | 0.39025    |   0.0 |  0.79
Other   |            | 0.06946    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180080.0 ave      180080 max      180080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180080
Ave neighs/atom = 90.040000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.168619193627, Press = -4.60504901052187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8620.6558   -8620.6558   -8684.6625   -8684.6625     247.7126     247.7126    22859.529    22859.529   -868.49434   -868.49434 
   19000   -8616.4288   -8616.4288   -8683.5807   -8683.5807    259.88483    259.88483    22854.509    22854.509    -158.9361    -158.9361 
Loop time of 49.4109 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.749 ns/day, 13.725 hours/ns, 20.238 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.812     | 48.812     | 48.812     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.27
Output  | 0.00015519 | 0.00015519 | 0.00015519 |   0.0 |  0.00
Modify  | 0.39829    | 0.39829    | 0.39829    |   0.0 |  0.81
Other   |            | 0.06944    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180055.0 ave      180055 max      180055 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180055
Ave neighs/atom = 90.027500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.098807859371, Press = 2.1077855594907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8616.4288   -8616.4288   -8683.5807   -8683.5807    259.88483    259.88483    22854.509    22854.509    -158.9361    -158.9361 
   20000   -8619.7479   -8619.7479   -8682.3326   -8682.3326    242.20961    242.20961    22821.305    22821.305    2362.9611    2362.9611 
Loop time of 49.9278 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.730 ns/day, 13.869 hours/ns, 20.029 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    | 49.32      | 49.32      | 49.32      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13316    | 0.13316    | 0.13316    |   0.0 |  0.27
Output  | 0.00015716 | 0.00015716 | 0.00015716 |   0.0 |  0.00
Modify  | 0.40432    | 0.40432    | 0.40432    |   0.0 |  0.81
Other   |            | 0.06978    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180082.0 ave      180082 max      180082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180082
Ave neighs/atom = 90.041000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.156726663625, Press = -7.74092765098484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8619.7479   -8619.7479   -8682.3326   -8682.3326    242.20961    242.20961    22821.305    22821.305    2362.9611    2362.9611 
   21000   -8615.5648   -8615.5648   -8682.6655   -8682.6655    259.68669    259.68669    22886.643    22886.643   -2406.4622   -2406.4622 
Loop time of 48.9939 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.763 ns/day, 13.609 hours/ns, 20.411 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.408     | 48.408     | 48.408     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12917    | 0.12917    | 0.12917    |   0.0 |  0.26
Output  | 0.00020807 | 0.00020807 | 0.00020807 |   0.0 |  0.00
Modify  | 0.3869     | 0.3869     | 0.3869     |   0.0 |  0.79
Other   |            | 0.06917    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180112.0 ave      180112 max      180112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180112
Ave neighs/atom = 90.056000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.215260549023, Press = 0.585283176513343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8615.5648   -8615.5648   -8682.6655   -8682.6655    259.68669    259.68669    22886.643    22886.643   -2406.4622   -2406.4622 
   22000   -8619.0724   -8619.0724   -8684.9307   -8684.9307    254.87845    254.87845    22826.162    22826.162    1771.2032    1771.2032 
Loop time of 47.1012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.834 ns/day, 13.084 hours/ns, 21.231 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.531     | 46.531     | 46.531     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.27
Output  | 0.00015362 | 0.00015362 | 0.00015362 |   0.0 |  0.00
Modify  | 0.37648    | 0.37648    | 0.37648    |   0.0 |  0.80
Other   |            | 0.06748    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180025.0 ave      180025 max      180025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180025
Ave neighs/atom = 90.012500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.31902049758, Press = -1.28978842065964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8619.0724   -8619.0724   -8684.9307   -8684.9307    254.87845    254.87845    22826.162    22826.162    1771.2032    1771.2032 
   23000   -8617.6432   -8617.6432   -8681.7406   -8681.7406    248.06368    248.06368    22880.799    22880.799   -2059.9502   -2059.9502 
Loop time of 46.8056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.002 hours/ns, 21.365 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.244     | 46.244     | 46.244     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12461    | 0.12461    | 0.12461    |   0.0 |  0.27
Output  | 0.00019569 | 0.00019569 | 0.00019569 |   0.0 |  0.00
Modify  | 0.36947    | 0.36947    | 0.36947    |   0.0 |  0.79
Other   |            | 0.06697    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180103.0 ave      180103 max      180103 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180103
Ave neighs/atom = 90.051500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.400661498149, Press = -3.18727553623241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8617.6432   -8617.6432   -8681.7406   -8681.7406    248.06368    248.06368    22880.799    22880.799   -2059.9502   -2059.9502 
   24000   -8618.7856   -8618.7856   -8685.0309   -8685.0309     256.3762     256.3762    22841.916    22841.916    575.30526    575.30526 
Loop time of 46.3519 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.864 ns/day, 12.876 hours/ns, 21.574 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.796     | 45.796     | 45.796     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12336    | 0.12336    | 0.12336    |   0.0 |  0.27
Output  | 0.00045968 | 0.00045968 | 0.00045968 |   0.0 |  0.00
Modify  | 0.36591    | 0.36591    | 0.36591    |   0.0 |  0.79
Other   |            | 0.06655    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180034.0 ave      180034 max      180034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180034
Ave neighs/atom = 90.017000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.306315397864, Press = 1.17310213069009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8618.7856   -8618.7856   -8685.0309   -8685.0309     256.3762     256.3762    22841.916    22841.916    575.30526    575.30526 
   25000   -8619.0366   -8619.0366   -8684.0563   -8684.0563    251.63283    251.63283     22852.75     22852.75   -183.42754   -183.42754 
Loop time of 46.566 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.935 hours/ns, 21.475 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.004     | 46.004     | 46.004     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12412    | 0.12412    | 0.12412    |   0.0 |  0.27
Output  | 0.00015489 | 0.00015489 | 0.00015489 |   0.0 |  0.00
Modify  | 0.37042    | 0.37042    | 0.37042    |   0.0 |  0.80
Other   |            | 0.06729    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180073.0 ave      180073 max      180073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180073
Ave neighs/atom = 90.036500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.329787458116, Press = -4.25849765290147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8619.0366   -8619.0366   -8684.0563   -8684.0563    251.63283    251.63283     22852.75     22852.75   -183.42754   -183.42754 
   26000   -8619.8143   -8619.8143   -8683.7978   -8683.7978    247.62276    247.62276    22867.426    22867.426   -1367.8017   -1367.8017 
Loop time of 46.4742 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.909 hours/ns, 21.517 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.918     | 45.918     | 45.918     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12325    | 0.12325    | 0.12325    |   0.0 |  0.27
Output  | 0.00015162 | 0.00015162 | 0.00015162 |   0.0 |  0.00
Modify  | 0.36563    | 0.36563    | 0.36563    |   0.0 |  0.79
Other   |            | 0.06691    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180076.0 ave      180076 max      180076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180076
Ave neighs/atom = 90.038000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.273182963073, Press = 1.68682761465367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8619.8143   -8619.8143   -8683.7978   -8683.7978    247.62276    247.62276    22867.426    22867.426   -1367.8017   -1367.8017 
   27000   -8618.0927   -8618.0927    -8684.066    -8684.066    255.32327    255.32327    22804.696    22804.696    3651.5171    3651.5171 
Loop time of 46.3269 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.865 ns/day, 12.869 hours/ns, 21.586 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.773     | 45.773     | 45.773     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12302    | 0.12302    | 0.12302    |   0.0 |  0.27
Output  | 0.00015161 | 0.00015161 | 0.00015161 |   0.0 |  0.00
Modify  | 0.36451    | 0.36451    | 0.36451    |   0.0 |  0.79
Other   |            | 0.06644    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180031.0 ave      180031 max      180031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180031
Ave neighs/atom = 90.015500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.358498697782, Press = -3.23603073519952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8618.0927   -8618.0927    -8684.066    -8684.066    255.32327    255.32327    22804.696    22804.696    3651.5171    3651.5171 
   28000   -8618.7882   -8618.7882   -8684.6619   -8684.6619    254.93823    254.93823    22879.993    22879.993   -2372.4611   -2372.4611 
Loop time of 46.8564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.016 hours/ns, 21.342 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.29      | 46.29      | 46.29      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.27
Output  | 0.00015207 | 0.00015207 | 0.00015207 |   0.0 |  0.00
Modify  | 0.37473    | 0.37473    | 0.37473    |   0.0 |  0.80
Other   |            | 0.0665     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180122.0 ave      180122 max      180122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180122
Ave neighs/atom = 90.061000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.308026124336, Press = -0.522967038474874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8618.7882   -8618.7882   -8684.6619   -8684.6619    254.93823    254.93823    22879.993    22879.993   -2372.4611   -2372.4611 
   29000   -8619.0977   -8619.0977   -8683.4135   -8683.4135    248.90882    248.90882     22834.29     22834.29    1231.7341    1231.7341 
Loop time of 46.1551 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.821 hours/ns, 21.666 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.596     | 45.596     | 45.596     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12421    | 0.12421    | 0.12421    |   0.0 |  0.27
Output  | 0.00015392 | 0.00015392 | 0.00015392 |   0.0 |  0.00
Modify  | 0.36744    | 0.36744    | 0.36744    |   0.0 |  0.80
Other   |            | 0.06687    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179976.0 ave      179976 max      179976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179976
Ave neighs/atom = 89.988000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.302572684507, Press = -0.218901353384014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8619.0977   -8619.0977   -8683.4135   -8683.4135    248.90882    248.90882     22834.29     22834.29    1231.7341    1231.7341 
   30000   -8616.4238   -8616.4238   -8681.0995   -8681.0995    250.30164    250.30164    22856.456    22856.456    99.625304    99.625304 
Loop time of 46.8488 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.014 hours/ns, 21.345 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.287     | 46.287     | 46.287     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12388    | 0.12388    | 0.12388    |   0.0 |  0.26
Output  | 0.00020516 | 0.00020516 | 0.00020516 |   0.0 |  0.00
Modify  | 0.37037    | 0.37037    | 0.37037    |   0.0 |  0.79
Other   |            | 0.06738    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180093.0 ave      180093 max      180093 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180093
Ave neighs/atom = 90.046500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.330719170741, Press = -1.74380065818948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8616.4238   -8616.4238   -8681.0995   -8681.0995    250.30164    250.30164    22856.456    22856.456    99.625304    99.625304 
   31000   -8620.0621   -8620.0621   -8685.0353   -8685.0353    251.45302    251.45302     22854.64     22854.64   -541.18138   -541.18138 
Loop time of 46.4568 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.905 hours/ns, 21.525 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.9       | 45.9       | 45.9       |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.27
Output  | 0.0001519  | 0.0001519  | 0.0001519  |   0.0 |  0.00
Modify  | 0.36614    | 0.36614    | 0.36614    |   0.0 |  0.79
Other   |            | 0.06675    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180057.0 ave      180057 max      180057 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180057
Ave neighs/atom = 90.028500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.394531479193, Press = 0.286265843794717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8620.0621   -8620.0621   -8685.0353   -8685.0353    251.45302    251.45302     22854.64     22854.64   -541.18138   -541.18138 
   32000   -8617.8616   -8617.8616   -8683.9973   -8683.9973    255.95196    255.95196    22826.985    22826.985    1917.5143    1917.5143 
Loop time of 46.7379 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.983 hours/ns, 21.396 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.176     | 46.176     | 46.176     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12453    | 0.12453    | 0.12453    |   0.0 |  0.27
Output  | 0.00014838 | 0.00014838 | 0.00014838 |   0.0 |  0.00
Modify  | 0.37091    | 0.37091    | 0.37091    |   0.0 |  0.79
Other   |            | 0.06673    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.414753481945, Press = -2.1440024846508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8617.8616   -8617.8616   -8683.9973   -8683.9973    255.95196    255.95196    22826.985    22826.985    1917.5143    1917.5143 
   33000   -8617.6841   -8617.6841   -8682.9083   -8682.9083    252.42436    252.42436    22895.192    22895.192   -3309.5914   -3309.5914 
Loop time of 46.8088 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.002 hours/ns, 21.363 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.243     | 46.243     | 46.243     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12487    | 0.12487    | 0.12487    |   0.0 |  0.27
Output  | 0.00015289 | 0.00015289 | 0.00015289 |   0.0 |  0.00
Modify  | 0.37391    | 0.37391    | 0.37391    |   0.0 |  0.80
Other   |            | 0.06695    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180121.0 ave      180121 max      180121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180121
Ave neighs/atom = 90.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.459656850526, Press = -0.926919931244744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8617.6841   -8617.6841   -8682.9083   -8682.9083    252.42436    252.42436    22895.192    22895.192   -3309.5914   -3309.5914 
   34000   -8615.2858   -8615.2858   -8681.8941   -8681.8941    257.78127    257.78127    22833.548    22833.548    1967.2544    1967.2544 
Loop time of 47.088 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.835 ns/day, 13.080 hours/ns, 21.237 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.521     | 46.521     | 46.521     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1249     | 0.1249     | 0.1249     |   0.0 |  0.27
Output  | 0.00015386 | 0.00015386 | 0.00015386 |   0.0 |  0.00
Modify  | 0.37473    | 0.37473    | 0.37473    |   0.0 |  0.80
Other   |            | 0.06709    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179980.0 ave      179980 max      179980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179980
Ave neighs/atom = 89.990000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.478291822253, Press = 0.966824369306862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8615.2858   -8615.2858   -8681.8941   -8681.8941    257.78127    257.78127    22833.548    22833.548    1967.2544    1967.2544 
   35000   -8618.7567   -8618.7567   -8683.7801   -8683.7801    251.64746    251.64746    22852.711    22852.711   -4.6888891   -4.6888891 
Loop time of 46.756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.988 hours/ns, 21.388 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.189     | 46.189     | 46.189     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.27
Output  | 0.00015019 | 0.00015019 | 0.00015019 |   0.0 |  0.00
Modify  | 0.37259    | 0.37259    | 0.37259    |   0.0 |  0.80
Other   |            | 0.06762    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180116.0 ave      180116 max      180116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180116
Ave neighs/atom = 90.058000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.575831665431, Press = -2.33310112758874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8618.7567   -8618.7567   -8683.7801   -8683.7801    251.64746    251.64746    22852.711    22852.711   -4.6888891   -4.6888891 
   36000   -8614.9027   -8614.9027   -8683.3357   -8683.3357    264.84264    264.84264    22866.921    22866.921   -908.25689   -908.25689 
Loop time of 47.2621 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.128 hours/ns, 21.159 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.691     | 46.691     | 46.691     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.27
Output  | 0.00015086 | 0.00015086 | 0.00015086 |   0.0 |  0.00
Modify  | 0.37697    | 0.37697    | 0.37697    |   0.0 |  0.80
Other   |            | 0.06759    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180068.0 ave      180068 max      180068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180068
Ave neighs/atom = 90.034000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.605215918131, Press = 0.567937456349144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8614.9027   -8614.9027   -8683.3357   -8683.3357    264.84264    264.84264    22866.921    22866.921   -908.25689   -908.25689 
   37000   -8619.7085   -8619.7085   -8683.4785   -8683.4785    246.79659    246.79659    22823.536    22823.536    2088.9834    2088.9834 
Loop time of 46.8243 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.007 hours/ns, 21.356 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.259     | 46.259     | 46.259     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12553    | 0.12553    | 0.12553    |   0.0 |  0.27
Output  | 0.00015207 | 0.00015207 | 0.00015207 |   0.0 |  0.00
Modify  | 0.37245    | 0.37245    | 0.37245    |   0.0 |  0.80
Other   |            | 0.06755    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180030.0 ave      180030 max      180030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180030
Ave neighs/atom = 90.015000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.689419909343, Press = -1.2576506743836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8619.7085   -8619.7085   -8683.4785   -8683.4785    246.79659    246.79659    22823.536    22823.536    2088.9834    2088.9834 
   38000   -8618.4909   -8618.4909    -8683.919    -8683.919     253.2134     253.2134    22907.283    22907.283   -4439.9172   -4439.9172 
Loop time of 46.1284 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.873 ns/day, 12.813 hours/ns, 21.679 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.574     | 45.574     | 45.574     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12344    | 0.12344    | 0.12344    |   0.0 |  0.27
Output  | 0.00014984 | 0.00014984 | 0.00014984 |   0.0 |  0.00
Modify  | 0.36508    | 0.36508    | 0.36508    |   0.0 |  0.79
Other   |            | 0.06607    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180158.0 ave      180158 max      180158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180158
Ave neighs/atom = 90.079000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.764520045728, Press = -1.04631694167918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8618.4909   -8618.4909    -8683.919    -8683.919     253.2134     253.2134    22907.283    22907.283   -4439.9172   -4439.9172 
   39000   -8617.5906   -8617.5906   -8682.5366   -8682.5366    251.34805    251.34805    22822.308    22822.308    2351.2164    2351.2164 
Loop time of 47.0251 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.063 hours/ns, 21.265 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.46      | 46.46      | 46.46      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12546    | 0.12546    | 0.12546    |   0.0 |  0.27
Output  | 0.00015228 | 0.00015228 | 0.00015228 |   0.0 |  0.00
Modify  | 0.37269    | 0.37269    | 0.37269    |   0.0 |  0.79
Other   |            | 0.06665    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179964.0 ave      179964 max      179964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179964
Ave neighs/atom = 89.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.828544494363, Press = 0.647970104754681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8617.5906   -8617.5906   -8682.5366   -8682.5366    251.34805    251.34805    22822.308    22822.308    2351.2164    2351.2164 
   40000   -8618.9657   -8618.9657   -8683.4463   -8683.4463    249.54652    249.54652    22851.882    22851.882   -21.809286   -21.809286 
Loop time of 46.1732 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.871 ns/day, 12.826 hours/ns, 21.658 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.613     | 45.613     | 45.613     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12453    | 0.12453    | 0.12453    |   0.0 |  0.27
Output  | 0.00015282 | 0.00015282 | 0.00015282 |   0.0 |  0.00
Modify  | 0.36882    | 0.36882    | 0.36882    |   0.0 |  0.80
Other   |            | 0.06717    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180144.0 ave      180144 max      180144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180144
Ave neighs/atom = 90.072000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.874669816415, Press = -2.17669354982058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8618.9657   -8618.9657   -8683.4463   -8683.4463    249.54652    249.54652    22851.882    22851.882   -21.809286   -21.809286 
   41000   -8621.4896   -8621.4896   -8685.3831   -8685.3831     247.2745     247.2745    22858.172    22858.172   -847.40538   -847.40538 
Loop time of 46.6374 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.442 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.076     | 46.076     | 46.076     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12433    | 0.12433    | 0.12433    |   0.0 |  0.27
Output  | 0.00015258 | 0.00015258 | 0.00015258 |   0.0 |  0.00
Modify  | 0.37026    | 0.37026    | 0.37026    |   0.0 |  0.79
Other   |            | 0.06704    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180061.0 ave      180061 max      180061 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180061
Ave neighs/atom = 90.030500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.873364027457, Press = 0.548603829196661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8621.4896   -8621.4896   -8685.3831   -8685.3831     247.2745     247.2745    22858.172    22858.172   -847.40538   -847.40538 
   42000   -8617.6017   -8617.6017   -8684.5785   -8684.5785    259.20721    259.20721    22831.109    22831.109    1490.0703    1490.0703 
Loop time of 46.5667 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.935 hours/ns, 21.475 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.007     | 46.007     | 46.007     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.27
Output  | 0.00015472 | 0.00015472 | 0.00015472 |   0.0 |  0.00
Modify  | 0.3689     | 0.3689     | 0.3689     |   0.0 |  0.79
Other   |            | 0.06685    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180042.0 ave      180042 max      180042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180042
Ave neighs/atom = 90.021000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.822972781572, Press = -1.33959434836098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8617.6017   -8617.6017   -8684.5785   -8684.5785    259.20721    259.20721    22831.109    22831.109    1490.0703    1490.0703 
   43000    -8619.613    -8619.613   -8684.7075   -8684.7075    251.92257    251.92257    22881.067    22881.067   -2553.4471   -2553.4471 
Loop time of 46.6093 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.047     | 46.047     | 46.047     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12407    | 0.12407    | 0.12407    |   0.0 |  0.27
Output  | 0.00015506 | 0.00015506 | 0.00015506 |   0.0 |  0.00
Modify  | 0.37097    | 0.37097    | 0.37097    |   0.0 |  0.80
Other   |            | 0.0671     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180103.0 ave      180103 max      180103 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180103
Ave neighs/atom = 90.051500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.823388904019, Press = -0.309346981564212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -8619.613    -8619.613   -8684.7075   -8684.7075    251.92257    251.92257    22881.067    22881.067   -2553.4471   -2553.4471 
   44000   -8617.0807   -8617.0807   -8683.2297   -8683.2297    256.00353    256.00353    22800.125    22800.125    3925.6708    3925.6708 
Loop time of 46.4452 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.901 hours/ns, 21.531 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.886     | 45.886     | 45.886     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.27
Output  | 0.0001545  | 0.0001545  | 0.0001545  |   0.0 |  0.00
Modify  | 0.36947    | 0.36947    | 0.36947    |   0.0 |  0.80
Other   |            | 0.06646    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179979.0 ave      179979 max      179979 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179979
Ave neighs/atom = 89.989500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.887060964103, Press = 0.500867843112028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8617.0807   -8617.0807   -8683.2297   -8683.2297    256.00353    256.00353    22800.125    22800.125    3925.6708    3925.6708 
   45000   -8619.4856   -8619.4856   -8683.6735   -8683.6735    248.41399    248.41399    22888.596    22888.596   -2909.9285   -2909.9285 
Loop time of 45.9502 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.764 hours/ns, 21.763 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.392     | 45.392     | 45.392     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.27
Output  | 0.00019743 | 0.00019743 | 0.00019743 |   0.0 |  0.00
Modify  | 0.36687    | 0.36687    | 0.36687    |   0.0 |  0.80
Other   |            | 0.06774    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180157.0 ave      180157 max      180157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180157
Ave neighs/atom = 90.078500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.876743235225, Press = -1.73741431299342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8619.4856   -8619.4856   -8683.6735   -8683.6735    248.41399    248.41399    22888.596    22888.596   -2909.9285   -2909.9285 
   46000   -8617.1346   -8617.1346   -8683.2964   -8683.2964    256.05311    256.05311    22842.844    22842.844    648.46983    648.46983 
Loop time of 46.4697 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.908 hours/ns, 21.519 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.907     | 45.907     | 45.907     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12487    | 0.12487    | 0.12487    |   0.0 |  0.27
Output  | 0.00015315 | 0.00015315 | 0.00015315 |   0.0 |  0.00
Modify  | 0.37043    | 0.37043    | 0.37043    |   0.0 |  0.80
Other   |            | 0.06754    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180015.0 ave      180015 max      180015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180015
Ave neighs/atom = 90.007500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.851582081742, Press = 0.546288992014666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8617.1346   -8617.1346   -8683.2964   -8683.2964    256.05311    256.05311    22842.844    22842.844    648.46983    648.46983 
   47000   -8618.5922   -8618.5922   -8684.4148   -8684.4148    254.74022    254.74022    22852.958    22852.958    -221.0086    -221.0086 
Loop time of 47.0459 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.068 hours/ns, 21.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.48      | 46.48      | 46.48      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12669    | 0.12669    | 0.12669    |   0.0 |  0.27
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.37235    | 0.37235    | 0.37235    |   0.0 |  0.79
Other   |            | 0.06708    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180100.0 ave      180100 max      180100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180100
Ave neighs/atom = 90.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.812217464931, Press = -0.776445336163295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8618.5922   -8618.5922   -8684.4148   -8684.4148    254.74022    254.74022    22852.958    22852.958    -221.0086    -221.0086 
   48000   -8620.0483   -8620.0483   -8683.2974   -8683.2974    244.78054    244.78054    22862.117    22862.117   -843.17979   -843.17979 
Loop time of 46.847 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.284     | 46.284     | 46.284     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12432    | 0.12432    | 0.12432    |   0.0 |  0.27
Output  | 0.00015399 | 0.00015399 | 0.00015399 |   0.0 |  0.00
Modify  | 0.37158    | 0.37158    | 0.37158    |   0.0 |  0.79
Other   |            | 0.06715    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180052.0 ave      180052 max      180052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180052
Ave neighs/atom = 90.026000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.821303916183, Press = -0.0314394336363019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8620.0483   -8620.0483   -8683.2974   -8683.2974    244.78054    244.78054    22862.117    22862.117   -843.17979   -843.17979 
   49000    -8617.021    -8617.021   -8681.9949   -8681.9949    251.45538    251.45538    22817.749    22817.749    2913.7704    2913.7704 
Loop time of 46.3703 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.863 ns/day, 12.881 hours/ns, 21.566 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.807     | 45.807     | 45.807     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.27
Output  | 0.00015603 | 0.00015603 | 0.00015603 |   0.0 |  0.00
Modify  | 0.37063    | 0.37063    | 0.37063    |   0.0 |  0.80
Other   |            | 0.06735    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180038.0 ave      180038 max      180038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180038
Ave neighs/atom = 90.019000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.868855963868, Press = -0.255557915566227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000    -8617.021    -8617.021   -8681.9949   -8681.9949    251.45538    251.45538    22817.749    22817.749    2913.7704    2913.7704 
   50000   -8617.4151   -8617.4151   -8683.4172   -8683.4172    255.43485    255.43485     22884.59     22884.59   -2426.9752   -2426.9752 
Loop time of 46.7308 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.169     | 46.169     | 46.169     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12474    | 0.12474    | 0.12474    |   0.0 |  0.27
Output  | 0.00015279 | 0.00015279 | 0.00015279 |   0.0 |  0.00
Modify  | 0.36933    | 0.36933    | 0.36933    |   0.0 |  0.79
Other   |            | 0.06731    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180133.0 ave      180133 max      180133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180133
Ave neighs/atom = 90.066500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.884320465945, Press = -1.43275597575005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8617.4151   -8617.4151   -8683.4172   -8683.4172    255.43485    255.43485     22884.59     22884.59   -2426.9752   -2426.9752 
   51000   -8617.7786   -8617.7786   -8681.5517   -8681.5517    246.80843    246.80843    22840.548    22840.548    1207.2149    1207.2149 
Loop time of 46.9898 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.426     | 46.426     | 46.426     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.27
Output  | 0.00015355 | 0.00015355 | 0.00015355 |   0.0 |  0.00
Modify  | 0.37142    | 0.37142    | 0.37142    |   0.0 |  0.79
Other   |            | 0.06657    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179997.0 ave      179997 max      179997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179997
Ave neighs/atom = 89.998500
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 = 252.950471082937, Press = 1.14211666604842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8617.7786   -8617.7786   -8681.5517   -8681.5517    246.80843    246.80843    22840.548    22840.548    1207.2149    1207.2149 
   52000   -8616.5681   -8616.5681    -8682.755    -8682.755    256.15002    256.15002    22848.418    22848.418    395.93574    395.93574 
Loop time of 46.9401 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.039 hours/ns, 21.304 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.368     | 46.368     | 46.368     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12655    | 0.12655    | 0.12655    |   0.0 |  0.27
Output  | 0.00015567 | 0.00015567 | 0.00015567 |   0.0 |  0.00
Modify  | 0.37724    | 0.37724    | 0.37724    |   0.0 |  0.80
Other   |            | 0.06782    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.950962338703, Press = -0.996258349081883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8616.5681   -8616.5681    -8682.755    -8682.755    256.15002    256.15002    22848.418    22848.418    395.93574    395.93574 
   53000   -8620.8075   -8620.8075   -8682.3334   -8682.3334    238.11137    238.11137    22863.052    22863.052   -965.95031   -965.95031 
Loop time of 46.75 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.986 hours/ns, 21.390 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.188     | 46.188     | 46.188     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.27
Output  | 0.00048274 | 0.00048274 | 0.00048274 |   0.0 |  0.00
Modify  | 0.36992    | 0.36992    | 0.36992    |   0.0 |  0.79
Other   |            | 0.06724    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180085.0 ave      180085 max      180085 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180085
Ave neighs/atom = 90.042500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
22851.2772255919

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0