# 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 5.576890356838703*${_u_distance}
variable latticeconst_converted equal 5.576890356838703*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.5768903568387
Lattice spacing in x,y,z = 5.5768904 5.5768904 5.5768904
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX5gVXhW/ReaxFF_HOSiCeNaCl.txt Na
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173450.804563749    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173450.804563749*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173450.804563749 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

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: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0   122.7566       5.32323       -1504.8457     -65.256286      273.15         273.15         173450.8       173450.8       428.94818      434.63174    
      1000   1222.8147      53.026262     -410.38072     -17.795792      274.08865      274.08865      262456.31      262456.31      628.74554      637.07641    
Loop time of 12.7381 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.783 ns/day, 3.538 hours/ns, 78.505 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9578     | 9.9578     | 9.9578     |   0.0 | 78.17
Neigh   | 0.237      | 0.237      | 0.237      |   0.0 |  1.86
Comm    | 0.01491    | 0.01491    | 0.01491    |   0.0 |  0.12
Output  | 0.00018882 | 0.00018882 | 0.00018882 |   0.0 |  0.00
Modify  | 2.5231     | 2.5231     | 2.5231     |   0.0 | 19.81
Other   |            | 0.005049   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3210 ave        3210 max        3210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          65226 ave       65226 max       65226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65226
Ave neighs/atom = 32.613
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 147.3 | 147.3 | 147.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   1222.8147      53.026262     -410.38072     -17.795792      274.08865      274.08865      262456.31      262456.31      628.74554      637.07641    
      2000   1298.3718      56.30273      -299.95599     -13.007323      268.23704      268.23704      366314.75      366314.75      341.01429      345.53273    
Loop time of 8.54365 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.113 ns/day, 2.373 hours/ns, 117.046 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5926     | 6.5926     | 6.5926     |   0.0 | 77.16
Neigh   | 0.18611    | 0.18611    | 0.18611    |   0.0 |  2.18
Comm    | 0.012771   | 0.012771   | 0.012771   |   0.0 |  0.15
Output  | 7.2997e-05 | 7.2997e-05 | 7.2997e-05 |   0.0 |  0.00
Modify  | 1.7473     | 1.7473     | 1.7473     |   0.0 | 20.45
Other   |            | 0.004785   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2754 ave        2754 max        2754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          45921 ave       45921 max       45921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 45921
Ave neighs/atom = 22.9605
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.9 | 146.9 | 146.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   1298.3718      56.30273      -299.95599     -13.007323      268.23704      268.23704      366314.75      366314.75      341.01429      345.53273    
      3000   1411.1499      61.193252     -242.63352     -10.521585      277.54381      277.54381      486492.15      486492.15      213.18362      216.00831    
Loop time of 6.22856 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.872 ns/day, 1.730 hours/ns, 160.551 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7809     | 4.7809     | 4.7809     |   0.0 | 76.76
Neigh   | 0.14386    | 0.14386    | 0.14386    |   0.0 |  2.31
Comm    | 0.011278   | 0.011278   | 0.011278   |   0.0 |  0.18
Output  | 6.5293e-05 | 6.5293e-05 | 6.5293e-05 |   0.0 |  0.00
Modify  | 1.2878     | 1.2878     | 1.2878     |   0.0 | 20.68
Other   |            | 0.004664   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2419 ave        2419 max        2419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          34007 ave       34007 max       34007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 34007
Ave neighs/atom = 17.0035
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   1411.1499      61.193252     -242.63352     -10.521585      277.54381      277.54381      486492.15      486492.15      213.18362      216.00831    
      4000   1410.4757      61.164013     -197.48562     -8.5637867      269.85377      269.85377      626967.69      626967.69      145.50197      147.42987    
Loop time of 4.86062 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.775 ns/day, 1.350 hours/ns, 205.735 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6965     | 3.6965     | 3.6965     |   0.0 | 76.05
Neigh   | 0.13235    | 0.13235    | 0.13235    |   0.0 |  2.72
Comm    | 0.010197   | 0.010197   | 0.010197   |   0.0 |  0.21
Output  | 5.6045e-05 | 5.6045e-05 | 5.6045e-05 |   0.0 |  0.00
Modify  | 1.017      | 1.017      | 1.017      |   0.0 | 20.92
Other   |            | 0.004461   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2147 ave        2147 max        2147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          26087 ave       26087 max       26087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26087
Ave neighs/atom = 13.0435
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   1410.4757      61.164013     -197.48562     -8.5637867      269.85377      269.85377      626967.69      626967.69      145.50197      147.42987    
      5000   1462.7883      63.432505     -146.08121     -6.3346809      270.0062       270.0062       799398.59      799398.59      111.80733      113.28878    
Loop time of 3.89982 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.155 ns/day, 1.083 hours/ns, 256.422 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9492     | 2.9492     | 2.9492     |   0.0 | 75.62
Neigh   | 0.10369    | 0.10369    | 0.10369    |   0.0 |  2.66
Comm    | 0.0091073  | 0.0091073  | 0.0091073  |   0.0 |  0.23
Output  | 2.9175e-05 | 2.9175e-05 | 2.9175e-05 |   0.0 |  0.00
Modify  | 0.83332    | 0.83332    | 0.83332    |   0.0 | 21.37
Other   |            | 0.004508   |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1888 ave        1888 max        1888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          20483 ave       20483 max       20483 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20483
Ave neighs/atom = 10.2415
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 267.563287416887, Press = 115.3872517129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   1462.7883      63.432505     -146.08121     -6.3346809      270.0062       270.0062       799398.59      799398.59      111.80733      113.28878    
      6000   1494.5321      64.809044     -114.99133     -4.9864959      270.11593      270.11593      1007335.7      1007335.7      84.778425      85.90174     
Loop time of 3.17854 on 1 procs for 1000 steps with 2000 atoms

Performance: 27.182 ns/day, 0.883 hours/ns, 314.610 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3763     | 2.3763     | 2.3763     |   0.0 | 74.76
Neigh   | 0.089639   | 0.089639   | 0.089639   |   0.0 |  2.82
Comm    | 0.008434   | 0.008434   | 0.008434   |   0.0 |  0.27
Output  | 2.3454e-05 | 2.3454e-05 | 2.3454e-05 |   0.0 |  0.00
Modify  | 0.6997     | 0.6997     | 0.6997     |   0.0 | 22.01
Other   |            | 0.004437   |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1770 ave        1770 max        1770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          16015 ave       16015 max       16015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16015
Ave neighs/atom = 8.0075
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.861267844887, Press = 99.42878572077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   1494.5321      64.809044     -114.99133     -4.9864959      270.11593      270.11593      1007335.7      1007335.7      84.778425      85.90174     
      7000   1530.0738      66.350281     -82.266547     -3.5674151      270.58869      270.58869      1262988        1262988        66.199151      67.076289    
Loop time of 2.64149 on 1 procs for 1000 steps with 2000 atoms

Performance: 32.709 ns/day, 0.734 hours/ns, 378.574 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9529     | 1.9529     | 1.9529     |   0.0 | 73.93
Neigh   | 0.081566   | 0.081566   | 0.081566   |   0.0 |  3.09
Comm    | 0.0080469  | 0.0080469  | 0.0080469  |   0.0 |  0.30
Output  | 3.7621e-05 | 3.7621e-05 | 3.7621e-05 |   0.0 |  0.00
Modify  | 0.59449    | 0.59449    | 0.59449    |   0.0 | 22.51
Other   |            | 0.004419   |            |       |  0.17

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1644 ave        1644 max        1644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          12584 ave       12584 max       12584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12584
Ave neighs/atom = 6.292
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.82549282236, Press = 88.2888855311498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   1530.0738      66.350281     -82.266547     -3.5674151      270.58869      270.58869      1262988        1262988        66.199151      67.076289    
      8000   1542.3835      66.884078     -83.613671     -3.6258319      272.88062      272.88062      1573410.7      1573410.7      49.913741      50.575098    
Loop time of 2.24983 on 1 procs for 1000 steps with 2000 atoms

Performance: 38.403 ns/day, 0.625 hours/ns, 444.478 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6467     | 1.6467     | 1.6467     |   0.0 | 73.19
Neigh   | 0.072602   | 0.072602   | 0.072602   |   0.0 |  3.23
Comm    | 0.0075172  | 0.0075172  | 0.0075172  |   0.0 |  0.33
Output  | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 |   0.0 |  0.00
Modify  | 0.51874    | 0.51874    | 0.51874    |   0.0 | 23.06
Other   |            | 0.004197   |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1496 ave        1496 max        1496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          10004 ave       10004 max       10004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10004
Ave neighs/atom = 5.002
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.93546951655, Press = 78.7085611704329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000   1542.3835      66.884078     -83.613671     -3.6258319      272.88062      272.88062      1573410.7      1573410.7      49.913741      50.575098    
      9000   1571.5957      68.150838     -67.594906     -2.9311925      275.09478      275.09478      1952421.4      1952421.4      40.416669      40.95219     
Loop time of 1.91547 on 1 procs for 1000 steps with 2000 atoms

Performance: 45.106 ns/day, 0.532 hours/ns, 522.065 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3891     | 1.3891     | 1.3891     |   0.0 | 72.52
Neigh   | 0.061378   | 0.061378   | 0.061378   |   0.0 |  3.20
Comm    | 0.0068838  | 0.0068838  | 0.0068838  |   0.0 |  0.36
Output  | 2.3134e-05 | 2.3134e-05 | 2.3134e-05 |   0.0 |  0.00
Modify  | 0.454      | 0.454      | 0.454      |   0.0 | 23.70
Other   |            | 0.004134   |            |       |  0.22

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1355 ave        1355 max        1355 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           8213 ave        8213 max        8213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8213
Ave neighs/atom = 4.1065
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.958181035701, Press = 70.7719888544599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000   1571.5957      68.150838     -67.594906     -2.9311925      275.09478      275.09478      1952421.4      1952421.4      40.416669      40.95219     
     10000   1579.7567      68.504736     -58.805408     -2.5500438      274.98932      274.98932      2412512.4      2412512.4      31.735498      32.155993    
Loop time of 1.64896 on 1 procs for 1000 steps with 2000 atoms

Performance: 52.397 ns/day, 0.458 hours/ns, 606.444 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1815     | 1.1815     | 1.1815     |   0.0 | 71.65
Neigh   | 0.055584   | 0.055584   | 0.055584   |   0.0 |  3.37
Comm    | 0.0066513  | 0.0066513  | 0.0066513  |   0.0 |  0.40
Output  | 3.2962e-05 | 3.2962e-05 | 3.2962e-05 |   0.0 |  0.00
Modify  | 0.40106    | 0.40106    | 0.40106    |   0.0 | 24.32
Other   |            | 0.004092   |            |       |  0.25

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1300 ave        1300 max        1300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6632 ave        6632 max        6632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6632
Ave neighs/atom = 3.316
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.68562449144, Press = 64.0342779134412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000   1579.7567      68.504736     -58.805408     -2.5500438      274.98932      274.98932      2412512.4      2412512.4      31.735498      32.155993    
     11000   1609.035       69.774362     -35.61323      -1.5443358      276.01071      276.01071      2977057.8      2977057.8      26.693749      27.047441    
Loop time of 1.45019 on 1 procs for 1000 steps with 2000 atoms

Performance: 59.579 ns/day, 0.403 hours/ns, 689.566 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0291     | 1.0291     | 1.0291     |   0.0 | 70.96
Neigh   | 0.049105   | 0.049105   | 0.049105   |   0.0 |  3.39
Comm    | 0.0062736  | 0.0062736  | 0.0062736  |   0.0 |  0.43
Output  | 5.851e-05  | 5.851e-05  | 5.851e-05  |   0.0 |  0.00
Modify  | 0.36146    | 0.36146    | 0.36146    |   0.0 | 24.92
Other   |            | 0.004216   |            |       |  0.29

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1215 ave        1215 max        1215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           5307 ave        5307 max        5307 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5307
Ave neighs/atom = 2.6535
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.775927727705, Press = 58.3510903087878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000   1609.035       69.774362     -35.61323      -1.5443358      276.01071      276.01071      2977057.8      2977057.8      26.693749      27.047441    
     12000   1566.9203      67.948096     -39.228414     -1.701105       269.54958      269.54958      3670011.2      3670011.2      20.174338      20.441647    
Loop time of 1.29146 on 1 procs for 1000 steps with 2000 atoms

Performance: 66.901 ns/day, 0.359 hours/ns, 774.316 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.90543    | 0.90543    | 0.90543    |   0.0 | 70.11
Neigh   | 0.046756   | 0.046756   | 0.046756   |   0.0 |  3.62
Comm    | 0.0061163  | 0.0061163  | 0.0061163  |   0.0 |  0.47
Output  | 3.7711e-05 | 3.7711e-05 | 3.7711e-05 |   0.0 |  0.00
Modify  | 0.32912    | 0.32912    | 0.32912    |   0.0 | 25.48
Other   |            | 0.004001   |            |       |  0.31

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1143 ave        1143 max        1143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4286 ave        4286 max        4286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4286
Ave neighs/atom = 2.143
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.929581395799, Press = 53.4765872466289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000   1566.9203      67.948096     -39.228414     -1.701105       269.54958      269.54958      3670011.2      3670011.2      20.174338      20.441647    
     13000   1632.0939      70.77429      -24.178857     -1.0484945      277.96158      277.96158      4511085.7      4511085.7      17.230803      17.459111    
Loop time of 1.14028 on 1 procs for 1000 steps with 2000 atoms

Performance: 75.771 ns/day, 0.317 hours/ns, 876.980 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.78808    | 0.78808    | 0.78808    |   0.0 | 69.11
Neigh   | 0.043071   | 0.043071   | 0.043071   |   0.0 |  3.78
Comm    | 0.0057356  | 0.0057356  | 0.0057356  |   0.0 |  0.50
Output  | 2.2082e-05 | 2.2082e-05 | 2.2082e-05 |   0.0 |  0.00
Modify  | 0.29944    | 0.29944    | 0.29944    |   0.0 | 26.26
Other   |            | 0.003932   |            |       |  0.34

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1050 ave        1050 max        1050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3372 ave        3372 max        3372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3372
Ave neighs/atom = 1.686
Neighbor list builds = 26
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.934588776745, Press = 49.2265613622539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000   1632.0939      70.77429      -24.178857     -1.0484945      277.96158      277.96158      4511085.7      4511085.7      17.230803      17.459111    
     14000   1586.7595      68.808404     -22.259892     -0.96528028     270.03135      270.03135      5538024        5538024        13.544035      13.723494    
Loop time of 1.00771 on 1 procs for 1000 steps with 2000 atoms

Performance: 85.739 ns/day, 0.280 hours/ns, 992.352 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.68574    | 0.68574    | 0.68574    |   0.0 | 68.05
Neigh   | 0.038154   | 0.038154   | 0.038154   |   0.0 |  3.79
Comm    | 0.0051688  | 0.0051688  | 0.0051688  |   0.0 |  0.51
Output  | 2.2743e-05 | 2.2743e-05 | 2.2743e-05 |   0.0 |  0.00
Modify  | 0.27476    | 0.27476    | 0.27476    |   0.0 | 27.27
Other   |            | 0.00386    |            |       |  0.38

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            947 ave         947 max         947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2714 ave        2714 max        2714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2714
Ave neighs/atom = 1.357
Neighbor list builds = 27
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.849987083859, Press = 45.5092373483417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000   1586.7595      68.808404     -22.259892     -0.96528028     270.03135      270.03135      5538024        5538024        13.544035      13.723494    
     15000   1620.1974      70.25841      -13.194026     -0.57214712     274.12155      274.12155      6793230.3      6793230.3      11.398897      11.549932    
Loop time of 0.933368 on 1 procs for 1000 steps with 2000 atoms

Performance: 92.568 ns/day, 0.259 hours/ns, 1071.388 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.62792    | 0.62792    | 0.62792    |   0.0 | 67.27
Neigh   | 0.038056   | 0.038056   | 0.038056   |   0.0 |  4.08
Comm    | 0.0048986  | 0.0048986  | 0.0048986  |   0.0 |  0.52
Output  | 2.2383e-05 | 2.2383e-05 | 2.2383e-05 |   0.0 |  0.00
Modify  | 0.25867    | 0.25867    | 0.25867    |   0.0 | 27.71
Other   |            | 0.003802   |            |       |  0.41

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            886 ave         886 max         886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2257 ave        2257 max        2257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2257
Ave neighs/atom = 1.1285
Neighbor list builds = 29
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.771584939108, Press = 42.2466925314941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000   1620.1974      70.25841      -13.194026     -0.57214712     274.12155      274.12155      6793230.3      6793230.3      11.398897      11.549932    
     16000   1629.4817      70.661012     -17.601999     -0.7632949      276.41943      276.41943      8323757.9      8323757.9      9.0668828      9.187019     
Loop time of 0.858481 on 1 procs for 1000 steps with 2000 atoms

Performance: 100.643 ns/day, 0.238 hours/ns, 1164.848 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57072    | 0.57072    | 0.57072    |   0.0 | 66.48
Neigh   | 0.036668   | 0.036668   | 0.036668   |   0.0 |  4.27
Comm    | 0.0047607  | 0.0047607  | 0.0047607  |   0.0 |  0.55
Output  | 2.1581e-05 | 2.1581e-05 | 2.1581e-05 |   0.0 |  0.00
Modify  | 0.24256    | 0.24256    | 0.24256    |   0.0 | 28.25
Other   |            | 0.003749   |            |       |  0.44

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            841 ave         841 max         841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1862 ave        1862 max        1862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1862
Ave neighs/atom = 0.931
Neighbor list builds = 30
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.850704046385, Press = 39.3601655278033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000   1629.4817      70.661012     -17.601999     -0.76329491     276.41943      276.41943      8323757.9      8323757.9      9.0668828      9.187019     
     17000   1569.3555      68.053693     -12.581659     -0.54559237     265.4863       265.4863       10185501       10185501       7.1180338      7.2123478    
Loop time of 0.7988 on 1 procs for 1000 steps with 2000 atoms

Performance: 108.162 ns/day, 0.222 hours/ns, 1251.877 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.52234    | 0.52234    | 0.52234    |   0.0 | 65.39
Neigh   | 0.036857   | 0.036857   | 0.036857   |   0.0 |  4.61
Comm    | 0.0046056  | 0.0046056  | 0.0046056  |   0.0 |  0.58
Output  | 2.2182e-05 | 2.2182e-05 | 2.2182e-05 |   0.0 |  0.00
Modify  | 0.23125    | 0.23125    | 0.23125    |   0.0 | 28.95
Other   |            | 0.003721   |            |       |  0.47

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            771 ave         771 max         771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1552 ave        1552 max        1552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1552
Ave neighs/atom = 0.776
Neighbor list builds = 31
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.892910555359, Press = 36.7910626809297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000   1569.3555      68.053693     -12.581659     -0.54559238     265.4863       265.4863       10185501       10185501       7.1180338      7.2123478    
     18000   1619.2832      70.218766     -8.8116301     -0.38210844     273.23266      273.23266      12440397       12440397       6.0108409      6.0904846    
Loop time of 0.745819 on 1 procs for 1000 steps with 2000 atoms

Performance: 115.846 ns/day, 0.207 hours/ns, 1340.808 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.48224    | 0.48224    | 0.48224    |   0.0 | 64.66
Neigh   | 0.035524   | 0.035524   | 0.035524   |   0.0 |  4.76
Comm    | 0.0043009  | 0.0043009  | 0.0043009  |   0.0 |  0.58
Output  | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 |   0.0 |  0.00
Modify  | 0.22012    | 0.22012    | 0.22012    |   0.0 | 29.51
Other   |            | 0.003615   |            |       |  0.48

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            710 ave         710 max         710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1295 ave        1295 max        1295 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1295
Ave neighs/atom = 0.6475
Neighbor list builds = 32
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.846250296678, Press = 34.4958767558219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000   1619.2832      70.218766     -8.8116303     -0.38210845     273.23266      273.23266      12440397       12440397       6.0108409      6.0904846    
     19000   1635.1516      70.906886     -4.2236988     -0.18315691     275.12579      275.12579      15198414       15198414       5.0572098      5.1242178    
Loop time of 0.688997 on 1 procs for 1000 steps with 2000 atoms

Performance: 125.400 ns/day, 0.191 hours/ns, 1451.386 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.43988    | 0.43988    | 0.43988    |   0.0 | 63.84
Neigh   | 0.033828   | 0.033828   | 0.033828   |   0.0 |  4.91
Comm    | 0.0041142  | 0.0041142  | 0.0041142  |   0.0 |  0.60
Output  | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 |   0.0 |  0.00
Modify  | 0.20757    | 0.20757    | 0.20757    |   0.0 | 30.13
Other   |            | 0.003582   |            |       |  0.52

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            647 ave         647 max         647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            984 ave         984 max         984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984
Ave neighs/atom = 0.492
Neighbor list builds = 34
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.868120565999, Press = 32.4415554785207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000   1635.1516      70.906886     -4.2236988     -0.18315691     275.12579      275.12579      15198414       15198414       5.0572098      5.1242178    
     20000   1635.6602      70.928939     -7.9231133     -0.34357871     275.83199      275.83199      18559630       18559630       4.0523578      4.1060515    
Loop time of 0.645293 on 1 procs for 1000 steps with 2000 atoms

Performance: 133.893 ns/day, 0.179 hours/ns, 1549.683 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.40986    | 0.40986    | 0.40986    |   0.0 | 63.52
Neigh   | 0.030834   | 0.030834   | 0.030834   |   0.0 |  4.78
Comm    | 0.0037063  | 0.0037063  | 0.0037063  |   0.0 |  0.57
Output  | 2.143e-05  | 2.143e-05  | 2.143e-05  |   0.0 |  0.00
Modify  | 0.19733    | 0.19733    | 0.19733    |   0.0 | 30.58
Other   |            | 0.003543   |            |       |  0.55

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            583 ave         583 max         583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            815 ave         815 max         815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815
Ave neighs/atom = 0.4075
Neighbor list builds = 35
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.906066126573, Press = 30.5928307048939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.5 | 146.5 | 146.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000   1635.6602      70.928939     -7.9231133     -0.34357871     275.83199      275.83199      18559630       18559630       4.0523578      4.1060515    
     21000   1631.6645      70.755669     -6.7543664     -0.29289705     274.96527      274.96527      22637380       22637380       3.3225026      3.3665258    
Loop time of 0.613851 on 1 procs for 1000 steps with 2000 atoms

Performance: 140.751 ns/day, 0.171 hours/ns, 1629.061 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.38535    | 0.38535    | 0.38535    |   0.0 | 62.78
Neigh   | 0.030303   | 0.030303   | 0.030303   |   0.0 |  4.94
Comm    | 0.0037055  | 0.0037055  | 0.0037055  |   0.0 |  0.60
Output  | 2.114e-05  | 2.114e-05  | 2.114e-05  |   0.0 |  0.00
Modify  | 0.19096    | 0.19096    | 0.19096    |   0.0 | 31.11
Other   |            | 0.003501   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            540 ave         540 max         540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            658 ave         658 max         658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 658
Ave neighs/atom = 0.329
Neighbor list builds = 36
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.83253364302, Press = 28.9223667143593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000   1631.6645      70.755669     -6.7543664     -0.29289705     274.96527      274.96527      22637380       22637380       3.3225026      3.3665258    
     22000   1630.9908      70.726454     -4.7382553     -0.20547019     274.51386      274.51386      27586688       27586688       2.7148982      2.7508706    
Loop time of 0.585432 on 1 procs for 1000 steps with 2000 atoms

Performance: 147.583 ns/day, 0.163 hours/ns, 1708.140 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.36349    | 0.36349    | 0.36349    |   0.0 | 62.09
Neigh   | 0.030483   | 0.030483   | 0.030483   |   0.0 |  5.21
Comm    | 0.0034918  | 0.0034918  | 0.0034918  |   0.0 |  0.60
Output  | 2.1581e-05 | 2.1581e-05 | 2.1581e-05 |   0.0 |  0.00
Modify  | 0.18448    | 0.18448    | 0.18448    |   0.0 | 31.51
Other   |            | 0.003462   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            514 ave         514 max         514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            547 ave         547 max         547 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 547
Ave neighs/atom = 0.2735
Neighbor list builds = 38
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.790123403555, Press = 27.4073867199876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.7 | 146.7 | 146.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000   1630.9908      70.726454     -4.7382554     -0.2054702      274.51386      274.51386      27586688       27586688       2.7148982      2.7508706    
     23000   1661.8517      72.064709     -2.8024372     -0.12152518     279.36816      279.36816      33632771       33632771       2.2843997      2.314668     
Loop time of 0.568636 on 1 procs for 1000 steps with 2000 atoms

Performance: 151.942 ns/day, 0.158 hours/ns, 1758.593 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.34933    | 0.34933    | 0.34933    |   0.0 | 61.43
Neigh   | 0.032034   | 0.032034   | 0.032034   |   0.0 |  5.63
Comm    | 0.0033987  | 0.0033987  | 0.0033987  |   0.0 |  0.60
Output  | 2.2703e-05 | 2.2703e-05 | 2.2703e-05 |   0.0 |  0.00
Modify  | 0.18043    | 0.18043    | 0.18043    |   0.0 | 31.73
Other   |            | 0.003418   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            471 ave         471 max         471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            424 ave         424 max         424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424
Ave neighs/atom = 0.212
Neighbor list builds = 41
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.823214414222, Press = 26.030967191534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.8 | 146.8 | 146.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000   1661.8517      72.064709     -2.8024372     -0.12152518     279.36816      279.36816      33632771       33632771       2.2843997      2.314668     
     24000   1655.5347      71.790779     -3.5998843     -0.15610576     278.44186      278.44186      40935417       40935417       1.8516288      1.8761629    
Loop time of 0.548184 on 1 procs for 1000 steps with 2000 atoms

Performance: 157.611 ns/day, 0.152 hours/ns, 1824.205 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33234    | 0.33234    | 0.33234    |   0.0 | 60.63
Neigh   | 0.033527   | 0.033527   | 0.033527   |   0.0 |  6.12
Comm    | 0.0032738  | 0.0032738  | 0.0032738  |   0.0 |  0.60
Output  | 2.1321e-05 | 2.1321e-05 | 2.1321e-05 |   0.0 |  0.00
Modify  | 0.17568    | 0.17568    | 0.17568    |   0.0 | 32.05
Other   |            | 0.003343   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            440 ave         440 max         440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            335 ave         335 max         335 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335
Ave neighs/atom = 0.1675
Neighbor list builds = 43
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.793359172271, Press = 24.7742412145489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147 | 147 | 147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000   1655.5347      71.790779     -3.5998843     -0.15610576     278.44186      278.44186      40935417       40935417       1.8516288      1.8761629    
     25000   1564.4727      67.841958     -2.2894926     -0.099281795    262.9396       262.9396       49816198       49816198       1.44206        1.4611673    
Loop time of 0.539092 on 1 procs for 1000 steps with 2000 atoms

Performance: 160.270 ns/day, 0.150 hours/ns, 1854.971 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.32433    | 0.32433    | 0.32433    |   0.0 | 60.16
Neigh   | 0.035036   | 0.035036   | 0.035036   |   0.0 |  6.50
Comm    | 0.0031842  | 0.0031842  | 0.0031842  |   0.0 |  0.59
Output  | 2.1089e-05 | 2.1089e-05 | 2.1089e-05 |   0.0 |  0.00
Modify  | 0.17325    | 0.17325    | 0.17325    |   0.0 | 32.14
Other   |            | 0.003265   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            394 ave         394 max         394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            315 ave         315 max         315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315
Ave neighs/atom = 0.1575
Neighbor list builds = 46
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.768765180278, Press = 23.6245987893754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.2 | 147.2 | 147.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000   1564.4727      67.841958     -2.2894926     -0.099281795    262.9396       262.9396       49816198       49816198       1.44206        1.4611673    
     26000   1618.792       70.197463     -1.8627492     -0.080776451    271.98403      271.98403      60549202       60549202       1.2267279      1.2429821    
Loop time of 0.534581 on 1 procs for 1000 steps with 2000 atoms

Performance: 161.622 ns/day, 0.148 hours/ns, 1870.625 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3183     | 0.3183     | 0.3183     |   0.0 | 59.54
Neigh   | 0.037771   | 0.037771   | 0.037771   |   0.0 |  7.07
Comm    | 0.0030567  | 0.0030567  | 0.0030567  |   0.0 |  0.57
Output  | 2.2142e-05 | 2.2142e-05 | 2.2142e-05 |   0.0 |  0.00
Modify  | 0.17221    | 0.17221    | 0.17221    |   0.0 | 32.21
Other   |            | 0.003222   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            371 ave         371 max         371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            256 ave         256 max         256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 256
Ave neighs/atom = 0.128
Neighbor list builds = 49
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.686726797411, Press = 22.5698090705157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000   1618.792       70.197463     -1.8627494     -0.080776458    271.98403      271.98403      60549202       60549202       1.2267279      1.2429821    
     27000   1633.6974      70.843825     -1.0047537     -0.043570243    274.34152      274.34152      73674920       73674920       1.0217515      1.0352897    
Loop time of 0.527184 on 1 procs for 1000 steps with 2000 atoms

Performance: 163.890 ns/day, 0.146 hours/ns, 1896.872 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.31112    | 0.31112    | 0.31112    |   0.0 | 59.02
Neigh   | 0.040252   | 0.040252   | 0.040252   |   0.0 |  7.64
Comm    | 0.002969   | 0.002969   | 0.002969   |   0.0 |  0.56
Output  | 2.1501e-05 | 2.1501e-05 | 2.1501e-05 |   0.0 |  0.00
Modify  | 0.16968    | 0.16968    | 0.16968    |   0.0 | 32.19
Other   |            | 0.003136   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            340 ave         340 max         340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            205 ave         205 max         205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 205
Ave neighs/atom = 0.1025
Neighbor list builds = 52
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.722730934696, Press = 21.5999088431964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000   1633.6974      70.843825     -1.0047537     -0.043570243    274.34152      274.34152      73674920       73674920       1.0217515      1.0352897    
     28000   1643.9015      71.286317     -1.007427      -0.043686171    276.05446      276.05446      89546821       89546821       0.84095869     0.8521014    
Loop time of 0.522263 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.434 ns/day, 0.145 hours/ns, 1914.746 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.30458    | 0.30458    | 0.30458    |   0.0 | 58.32
Neigh   | 0.0425     | 0.0425     | 0.0425     |   0.0 |  8.14
Comm    | 0.0028836  | 0.0028836  | 0.0028836  |   0.0 |  0.55
Output  | 2.4777e-05 | 2.4777e-05 | 2.4777e-05 |   0.0 |  0.00
Modify  | 0.16919    | 0.16919    | 0.16919    |   0.0 | 32.39
Other   |            | 0.003092   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            320 ave         320 max         320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            163 ave         163 max         163 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 163
Ave neighs/atom = 0.0815
Neighbor list builds = 53
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.725171153147, Press = 20.7050482116062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148 | 148 | 148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000   1643.9015      71.286317     -1.007427      -0.043686167    276.05446      276.05446      89546821       89546821       0.84095869     0.8521014    
     29000   1619.8824      70.244749     -0.65395209    -0.028358046    271.96416      271.96416      1.0881584e+08  1.0881584e+08  0.68256443     0.6916084    
Loop time of 0.513547 on 1 procs for 1000 steps with 2000 atoms

Performance: 168.242 ns/day, 0.143 hours/ns, 1947.240 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29698    | 0.29698    | 0.29698    |   0.0 | 57.83
Neigh   | 0.044467   | 0.044467   | 0.044467   |   0.0 |  8.66
Comm    | 0.0028484  | 0.0028484  | 0.0028484  |   0.0 |  0.55
Output  | 2.2142e-05 | 2.2142e-05 | 2.2142e-05 |   0.0 |  0.00
Modify  | 0.16614    | 0.16614    | 0.16614    |   0.0 | 32.35
Other   |            | 0.003092   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            301 ave         301 max         301 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            126 ave         126 max         126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126
Ave neighs/atom = 0.063
Neighbor list builds = 54
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.739907933713, Press = 19.8776532867626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.4 | 148.4 | 148.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000   1619.8824      70.244749     -0.65395217    -0.02835805     271.96416      271.96416      1.0881584e+08  1.0881584e+08  0.68256443     0.6916084    
     30000   1651.5586      71.618358     -1.1517479     -0.049944516    277.36371      277.36371      1.3222425e+08  1.3222425e+08  0.5725421      0.58012828   
Loop time of 0.514731 on 1 procs for 1000 steps with 2000 atoms

Performance: 167.855 ns/day, 0.143 hours/ns, 1942.762 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29313    | 0.29313    | 0.29313    |   0.0 | 56.95
Neigh   | 0.0498     | 0.0498     | 0.0498     |   0.0 |  9.67
Comm    | 0.0028544  | 0.0028544  | 0.0028544  |   0.0 |  0.55
Output  | 2.2082e-05 | 2.2082e-05 | 2.2082e-05 |   0.0 |  0.00
Modify  | 0.16589    | 0.16589    | 0.16589    |   0.0 | 32.23
Other   |            | 0.003033   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            292 ave         292 max         292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            113 ave         113 max         113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 113
Ave neighs/atom = 0.0565
Neighbor list builds = 57
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.770063618175, Press = 19.1108784580842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.8 | 148.8 | 148.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000   1651.5586      71.618358     -1.1517479     -0.049944515    277.36371      277.36371      1.3222425e+08  1.3222425e+08  0.5725421      0.58012828   
     31000   1650.5608      71.575091     -0.24662921    -0.010694855    277.04437      277.04437      1.6052495e+08  1.6052495e+08  0.47129691     0.47754159   
Loop time of 0.519339 on 1 procs for 1000 steps with 2000 atoms

Performance: 166.365 ns/day, 0.144 hours/ns, 1925.524 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.2925     | 0.2925     | 0.2925     |   0.0 | 56.32
Neigh   | 0.05614    | 0.05614    | 0.05614    |   0.0 | 10.81
Comm    | 0.0028124  | 0.0028124  | 0.0028124  |   0.0 |  0.54
Output  | 2.2653e-05 | 2.2653e-05 | 2.2653e-05 |   0.0 |  0.00
Modify  | 0.16491    | 0.16491    | 0.16491    |   0.0 | 31.75
Other   |            | 0.00295    |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            274 ave         274 max         274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             82 ave          82 max          82 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 82
Ave neighs/atom = 0.041
Neighbor list builds = 61
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.75024958684, Press = 18.3984833078512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 149.4 | 149.4 | 149.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000   1650.5608      71.575091     -0.24662918    -0.010694853    277.04437      277.04437      1.6052495e+08  1.6052495e+08  0.47129691     0.47754159   
     32000   1607.8568      69.723271      0.38051666     0.016500764    269.77238      269.77238      1.9495191e+08  1.9495191e+08  0.37836585     0.3833792    
Loop time of 0.520697 on 1 procs for 1000 steps with 2000 atoms

Performance: 165.932 ns/day, 0.145 hours/ns, 1920.504 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.28868    | 0.28868    | 0.28868    |   0.0 | 55.44
Neigh   | 0.06238    | 0.06238    | 0.06238    |   0.0 | 11.98
Comm    | 0.0027724  | 0.0027724  | 0.0027724  |   0.0 |  0.53
Output  | 2.7853e-05 | 2.7853e-05 | 2.7853e-05 |   0.0 |  0.01
Modify  | 0.16395    | 0.16395    | 0.16395    |   0.0 | 31.49
Other   |            | 0.002884   |            |       |  0.55

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            253 ave         253 max         253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             73 ave          73 max          73 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73
Ave neighs/atom = 0.0365
Neighbor list builds = 65
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 194951912.165891 A^3 has become larger than 173450804.563749 A^3. Aborting calculation.
Total wall time: 0:01:04