# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.17069959640503*${_u_distance}
variable latticeconst_converted equal 3.17069959640503*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.17069959640503
Lattice spacing in x,y,z = 3.1707 3.1707 3.1707
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.707 31.707 31.707)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000241995 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31876.108177814    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*1*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31876.108177814*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31876.108177814 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21622.818   -21622.818   -21703.733   -21703.733       313.15       313.15    31876.108    31876.108    2711.3187    2711.3187 
    1000   -21541.905   -21541.905    -21620.96    -21620.96    305.95073    305.95073    31967.432    31967.432   -1794.4307   -1794.4307 
Loop time of 560.434 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 155.676 hours/ns, 1.784 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.24     | 560.24     | 560.24     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045199   | 0.045199   | 0.045199   |   0.0 |  0.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13043    | 0.13043    | 0.13043    |   0.0 |  0.02
Other   |            | 0.0224     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21541.905   -21541.905    -21620.96    -21620.96    305.95073    305.95073    31967.432    31967.432   -1794.4307   -1794.4307 
    2000    -21538.69    -21538.69   -21623.321   -21623.321    327.53192    327.53192     31964.75     31964.75   -1433.6805   -1433.6805 
Loop time of 599.872 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.144 ns/day, 166.631 hours/ns, 1.667 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 599.75     | 599.75     | 599.75     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025803   | 0.025803   | 0.025803   |   0.0 |  0.00
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.084023   | 0.084023   | 0.084023   |   0.0 |  0.01
Other   |            | 0.01136    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127994 ave 127994 max 127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -21538.69    -21538.69   -21623.321   -21623.321    327.53192    327.53192     31964.75     31964.75   -1433.6805   -1433.6805 
    3000   -21542.947   -21542.947   -21621.522   -21621.522    304.09266    304.09266     31924.95     31924.95    1966.7423    1966.7423 
Loop time of 576.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.071 hours/ns, 1.735 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 576.08     | 576.08     | 576.08     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065142   | 0.065142   | 0.065142   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10014    | 0.10014    | 0.10014    |   0.0 |  0.02
Other   |            | 0.01106    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21542.947   -21542.947   -21621.522   -21621.522    304.09266    304.09266     31924.95     31924.95    1966.7423    1966.7423 
    4000   -21539.206   -21539.206   -21620.883   -21620.883    316.10039    316.10039    31966.305    31966.305   -1621.5779   -1621.5779 
Loop time of 578.219 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.616 hours/ns, 1.729 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.02     | 578.02     | 578.02     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044981   | 0.044981   | 0.044981   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13981    | 0.13981    | 0.13981    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21539.206   -21539.206   -21620.883   -21620.883    316.10039    316.10039    31966.305    31966.305   -1621.5779   -1621.5779 
    5000   -21542.399   -21542.399   -21620.826   -21620.826    303.51867    303.51867    31936.364    31936.364    881.48929    881.48929 
Loop time of 575.734 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.926 hours/ns, 1.737 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 575.52     | 575.52     | 575.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024956   | 0.024956   | 0.024956   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17604    | 0.17604    | 0.17604    |   0.0 |  0.03
Other   |            | 0.01099    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 307.920733289, Press = -3.83281287256974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21542.399   -21542.399   -21620.826   -21620.826    303.51867    303.51867    31936.364    31936.364    881.48929    881.48929 
    6000   -21540.207   -21540.207   -21616.557   -21616.557    295.48251    295.48251     31963.75     31963.75   -1266.5225   -1266.5225 
Loop time of 572.566 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.046 hours/ns, 1.747 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 572.4      | 572.4      | 572.4      |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024963   | 0.024963   | 0.024963   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13318    | 0.13318    | 0.13318    |   0.0 |  0.02
Other   |            | 0.01094    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 312.152248162378, Press = -82.5674516991869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21540.207   -21540.207   -21616.557   -21616.557    295.48251    295.48251     31963.75     31963.75   -1266.5225   -1266.5225 
    7000   -21540.846   -21540.846   -21625.114   -21625.114    326.12616    326.12616    31950.018    31950.018   -11.283767   -11.283767 
Loop time of 571.881 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.856 hours/ns, 1.749 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 571.69     | 571.69     | 571.69     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024964   | 0.024964   | 0.024964   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.133      | 0.133      | 0.133      |   0.0 |  0.02
Other   |            | 0.03101    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 312.206717334482, Press = 21.1842493877055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21540.846   -21540.846   -21625.114   -21625.114    326.12616    326.12616    31950.018    31950.018   -11.283767   -11.283767 
    8000   -21536.112   -21536.112   -21624.491   -21624.491    342.03518    342.03518    31915.973    31915.973    2755.4338    2755.4338 
Loop time of 576.601 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.167 hours/ns, 1.734 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 576.41     | 576.41     | 576.41     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055043   | 0.055043   | 0.055043   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10327    | 0.10327    | 0.10327    |   0.0 |  0.02
Other   |            | 0.03097    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 314.056106766624, Press = -24.9910533793584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21536.112   -21536.112   -21624.491   -21624.491    342.03518    342.03518    31915.973    31915.973    2755.4338    2755.4338 
    9000   -21541.649   -21541.649   -21624.157   -21624.157    319.31416    319.31416    31972.544    31972.544   -2180.7601   -2180.7601 
Loop time of 564.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 156.752 hours/ns, 1.772 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.07     | 564.07     | 564.07     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045071   | 0.045071   | 0.045071   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18151    | 0.18151    | 0.18151    |   0.0 |  0.03
Other   |            | 0.01105    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 314.290258493913, Press = -2.86249428615362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21541.649   -21541.649   -21624.157   -21624.157    319.31416    319.31416    31972.544    31972.544   -2180.7601   -2180.7601 
   10000   -21539.719   -21539.719   -21618.795   -21618.795     306.0323     306.0323     31928.07     31928.07    1741.9351    1741.9351 
Loop time of 576.013 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.003 hours/ns, 1.736 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 575.86     | 575.86     | 575.86     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02488    | 0.02488    | 0.02488    |   0.0 |  0.00
Output  | 7.081e-05  | 7.081e-05  | 7.081e-05  |   0.0 |  0.00
Modify  | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.02
Other   |            | 0.01104    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 314.386690637585, Press = -4.08984142277914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21539.719   -21539.719   -21618.795   -21618.795     306.0323     306.0323     31928.07     31928.07    1741.9351    1741.9351 
   11000   -21540.614   -21540.614   -21625.898   -21625.898    330.05668    330.05668    31950.976    31950.976   -182.68748   -182.68748 
Loop time of 572.962 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.156 hours/ns, 1.745 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 572.75     | 572.75     | 572.75     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025081   | 0.025081   | 0.025081   |   0.0 |  0.00
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16328    | 0.16328    | 0.16328    |   0.0 |  0.03
Other   |            | 0.02173    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 314.592996011812, Press = -10.1674017517702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21540.614   -21540.614   -21625.898   -21625.898    330.05668    330.05668    31950.976    31950.976   -182.68748   -182.68748 
   12000   -21542.751   -21542.751   -21628.994   -21628.994    333.77118    333.77118     31953.35     31953.35   -614.72666   -614.72666 
Loop time of 582.017 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.148 ns/day, 161.671 hours/ns, 1.718 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 581.76     | 581.76     | 581.76     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025062   | 0.025062   | 0.025062   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20342    | 0.20342    | 0.20342    |   0.0 |  0.03
Other   |            | 0.03102    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 314.407466991691, Press = 1.08063081487609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21542.751   -21542.751   -21628.994   -21628.994    333.77118    333.77118     31953.35     31953.35   -614.72666   -614.72666 
   13000   -21539.469   -21539.469    -21619.39    -21619.39    309.30209    309.30209    31897.268    31897.268     4188.245     4188.245 
Loop time of 582.143 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.148 ns/day, 161.706 hours/ns, 1.718 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 581.9      | 581.9      | 581.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04489    | 0.04489    | 0.04489    |   0.0 |  0.01
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.18364    | 0.18364    | 0.18364    |   0.0 |  0.03
Other   |            | 0.01095    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 314.479326651777, Press = -2.65184174710333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21539.469   -21539.469    -21619.39    -21619.39    309.30209    309.30209    31897.268    31897.268     4188.245     4188.245 
   14000   -21545.764   -21545.764   -21623.079   -21623.079    299.21711    299.21711    31985.178    31985.178   -3360.6343   -3360.6343 
Loop time of 571.427 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.730 hours/ns, 1.750 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 571.26     | 571.26     | 571.26     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024833   | 0.024833   | 0.024833   |   0.0 |  0.00
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.13318    | 0.13318    | 0.13318    |   0.0 |  0.02
Other   |            | 0.0109     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127992 ave 127992 max 127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996
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 = 314.106213257258, Press = -8.5841669156703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21545.764   -21545.764   -21623.079   -21623.079    299.21711    299.21711    31985.178    31985.178   -3360.6343   -3360.6343 
   15000   -21539.302   -21539.302   -21626.935   -21626.935    339.15017    339.15017    31937.049    31937.049    760.65736    760.65736 
Loop time of 572.524 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.034 hours/ns, 1.747 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 572.36     | 572.36     | 572.36     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045087   | 0.045087   | 0.045087   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.02
Other   |            | 0.01093    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 313.875611631613, Press = 3.48963533135123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21539.302   -21539.302   -21626.935   -21626.935    339.15017    339.15017    31937.049    31937.049    760.65736    760.65736 
   16000   -21543.663   -21543.663   -21616.477   -21616.477    281.79875    281.79875    31938.993    31938.993    539.25622    539.25622 
Loop time of 573.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.441 hours/ns, 1.742 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 573.76     | 573.76     | 573.76     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05503    | 0.05503    | 0.05503    |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16527    | 0.16527    | 0.16527    |   0.0 |  0.03
Other   |            | 0.01095    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.704500970434, Press = -6.57988313551104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21543.663   -21543.663   -21616.477   -21616.477    281.79875    281.79875    31938.993    31938.993    539.25622    539.25622 
   17000    -21542.03    -21542.03   -21621.171   -21621.171    306.28421    306.28421    31953.023    31953.023   -418.18399   -418.18399 
Loop time of 571.429 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.730 hours/ns, 1.750 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 571.25     | 571.25     | 571.25     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044936   | 0.044936   | 0.044936   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12339    | 0.12339    | 0.12339    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.428939653137, Press = 0.059837466852955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -21542.03    -21542.03   -21621.171   -21621.171    306.28421    306.28421    31953.023    31953.023   -418.18399   -418.18399 
   18000   -21541.849   -21541.849   -21617.435   -21617.435    292.52523    292.52523    31947.196    31947.196   -31.365399   -31.365399 
Loop time of 574.316 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.532 hours/ns, 1.741 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 574.14     | 574.14     | 574.14     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044892   | 0.044892   | 0.044892   |   0.0 |  0.01
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.02
Other   |            | 0.01085    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.440325860887, Press = -3.12532237848179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21541.849   -21541.849   -21617.435   -21617.435    292.52523    292.52523    31947.196    31947.196   -31.365399   -31.365399 
   19000   -21540.737   -21540.737   -21623.588   -21623.588    320.64199    320.64199    31960.486    31960.486   -1068.3023   -1068.3023 
Loop time of 578.602 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.723 hours/ns, 1.728 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.38     | 578.38     | 578.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065197   | 0.065197   | 0.065197   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14337    | 0.14337    | 0.14337    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.417610853055, Press = -1.43216158342145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21540.737   -21540.737   -21623.588   -21623.588    320.64199    320.64199    31960.486    31960.486   -1068.3023   -1068.3023 
   20000   -21540.403   -21540.403   -21625.419   -21625.419    329.01868    329.01868    31944.691    31944.691    129.33347    129.33347 
Loop time of 573.694 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.359 hours/ns, 1.743 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 573.38     | 573.38     | 573.38     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11171    | 0.11171    | 0.11171    |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1833     | 0.1833     | 0.1833     |   0.0 |  0.03
Other   |            | 0.02091    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.452477333215, Press = -2.73451072988941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21540.403   -21540.403   -21625.419   -21625.419    329.01868    329.01868    31944.691    31944.691    129.33347    129.33347 
   21000   -21540.676   -21540.676   -21619.259   -21619.259    304.12385    304.12385    31969.649    31969.649    -1809.949    -1809.949 
Loop time of 581.356 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.488 hours/ns, 1.720 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 581.14     | 581.14     | 581.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045053   | 0.045053   | 0.045053   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16313    | 0.16313    | 0.16313    |   0.0 |  0.03
Other   |            | 0.01102    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.571039927723, Press = -1.72081471470974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -21540.676   -21540.676   -21619.259   -21619.259    304.12385    304.12385    31969.649    31969.649    -1809.949    -1809.949 
   22000   -21541.259   -21541.259   -21625.734   -21625.734    326.92387    326.92387    31911.643    31911.643    2927.7449    2927.7449 
Loop time of 543.706 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 151.029 hours/ns, 1.839 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 543.49     | 543.49     | 543.49     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0566     | 0.0566     | 0.0566     |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.13304    | 0.13304    | 0.13304    |   0.0 |  0.02
Other   |            | 0.03122    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.545396030357, Press = -1.56619696307028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21541.259   -21541.259   -21625.734   -21625.734    326.92387    326.92387    31911.643    31911.643    2927.7449    2927.7449 
   23000   -21540.785   -21540.785   -21619.121   -21619.121    303.16774    303.16774    32001.988    32001.988   -4504.1365   -4504.1365 
Loop time of 534.561 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.162 ns/day, 148.489 hours/ns, 1.871 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 534.42     | 534.42     | 534.42     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025196   | 0.025196   | 0.025196   |   0.0 |  0.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.08325    | 0.08325    | 0.08325    |   0.0 |  0.02
Other   |            | 0.03097    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128004 ave 128004 max 128004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128004
Ave neighs/atom = 64.002
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 = 313.55916410678, Press = -4.21886055458438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21540.785   -21540.785   -21619.121   -21619.121    303.16774    303.16774    32001.988    32001.988   -4504.1365   -4504.1365 
   24000    -21543.31    -21543.31    -21626.61    -21626.61     322.3802     322.3802    31923.613    31923.613    1900.3961    1900.3961 
Loop time of 547.504 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.085 hours/ns, 1.826 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 547.26     | 547.26     | 547.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045124   | 0.045124   | 0.045124   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18416    | 0.18416    | 0.18416    |   0.0 |  0.03
Other   |            | 0.01121    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.543783619651, Press = 1.37892677902242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -21543.31    -21543.31    -21626.61    -21626.61     322.3802     322.3802    31923.613    31923.613    1900.3961    1900.3961 
   25000   -21540.309   -21540.309   -21621.115   -21621.115    312.72495    312.72495    31951.682    31951.682   -99.017909   -99.017909 
Loop time of 539.67 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 149.908 hours/ns, 1.853 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 539.49     | 539.49     | 539.49     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045028   | 0.045028   | 0.045028   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1234     | 0.1234     | 0.1234     |   0.0 |  0.02
Other   |            | 0.0111     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.485290394158, Press = -2.57708870295666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21540.309   -21540.309   -21621.115   -21621.115    312.72495    312.72495    31951.682    31951.682   -99.017909   -99.017909 
   26000     -21546.1     -21546.1   -21623.007   -21623.007    297.63894    297.63894    31950.037    31950.037   -500.51045   -500.51045 
Loop time of 542.593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 150.720 hours/ns, 1.843 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 542.38     | 542.38     | 542.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074918   | 0.074918   | 0.074918   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.02
Other   |            | 0.01086    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.343707214758, Press = -1.36217823089035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000     -21546.1     -21546.1   -21623.007   -21623.007    297.63894    297.63894    31950.037    31950.037   -500.51045   -500.51045 
   27000   -21538.494   -21538.494   -21620.965   -21620.965    319.17132    319.17132    31937.012    31937.012     981.8748     981.8748 
Loop time of 543.077 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 150.855 hours/ns, 1.841 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 542.91     | 542.91     | 542.91     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045137   | 0.045137   | 0.045137   |   0.0 |  0.01
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.11363    | 0.11363    | 0.11363    |   0.0 |  0.02
Other   |            | 0.01094    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127994 ave 127994 max 127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997
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 = 313.303390251574, Press = -1.66750718863681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -21538.494   -21538.494   -21620.965   -21620.965    319.17132    319.17132    31937.012    31937.012     981.8748     981.8748 
   28000   -21541.008   -21541.008   -21622.762   -21622.762    316.39455    316.39455    31956.879    31956.879    -823.4683    -823.4683 
Loop time of 540.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 150.139 hours/ns, 1.850 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 540.33     | 540.33     | 540.33     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024968   | 0.024968   | 0.024968   |   0.0 |  0.00
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.13353    | 0.13353    | 0.13353    |   0.0 |  0.02
Other   |            | 0.01135    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.274604578009, Press = -1.78029697065416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21541.008   -21541.008   -21622.762   -21622.762    316.39455    316.39455    31956.879    31956.879    -823.4683    -823.4683 
   29000   -21537.979   -21537.979   -21618.716   -21618.716    312.46111    312.46111    31946.457    31946.457    434.05641    434.05641 
Loop time of 541.647 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 150.457 hours/ns, 1.846 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 541.44     | 541.44     | 541.44     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045392   | 0.045392   | 0.045392   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.02
Other   |            | 0.05098    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.370610135371, Press = 0.15700717720586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -21537.979   -21537.979   -21618.716   -21618.716    312.46111    312.46111    31946.457    31946.457    434.05641    434.05641 
   30000   -21541.358   -21541.358   -21623.624   -21623.624    318.37648    318.37648    31926.873    31926.873     1734.889     1734.889 
Loop time of 538.897 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 149.694 hours/ns, 1.856 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 538.7      | 538.7      | 538.7      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044968   | 0.044968   | 0.044968   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.03
Other   |            | 0.0109     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127994 ave 127994 max 127994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127994
Ave neighs/atom = 63.997
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 = 313.414244851557, Press = -3.03980018697622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -21541.358   -21541.358   -21623.624   -21623.624    318.37648    318.37648    31926.873    31926.873     1734.889     1734.889 
   31000   -21539.917   -21539.917   -21624.179   -21624.179    326.10496    326.10496    31983.784    31983.784   -3000.6455   -3000.6455 
Loop time of 513.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.649 hours/ns, 1.947 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 513.34     | 513.34     | 513.34     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045133   | 0.045133   | 0.045133   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14349    | 0.14349    | 0.14349    |   0.0 |  0.03
Other   |            | 0.01096    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128002 ave 128002 max 128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001
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 = 313.437979414568, Press = -1.08098572818488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -21539.917   -21539.917   -21624.179   -21624.179    326.10496    326.10496    31983.784    31983.784   -3000.6455   -3000.6455 
   32000   -21542.088   -21542.088   -21623.434   -21623.434     314.8177     314.8177    31916.008    31916.008    2712.2503    2712.2503 
Loop time of 480.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.180 ns/day, 133.552 hours/ns, 2.080 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 480.65     | 480.65     | 480.65     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024961   | 0.024961   | 0.024961   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.10391    | 0.10391    | 0.10391    |   0.0 |  0.02
Other   |            | 0.0109     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 313.406700214139, Press = -0.142500236000013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -21542.088   -21542.088   -21623.434   -21623.434     314.8177     314.8177    31916.008    31916.008    2712.2503    2712.2503 
   33000   -21542.363   -21542.363     -21621.7     -21621.7    307.04535    307.04535    31949.058    31949.058   -30.024693   -30.024693 
Loop time of 470.263 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.184 ns/day, 130.629 hours/ns, 2.126 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 470.12     | 470.12     | 470.12     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024984   | 0.024984   | 0.024984   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10333    | 0.10333    | 0.10333    |   0.0 |  0.02
Other   |            | 0.01098    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127992 ave 127992 max 127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996
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 = 313.284779718875, Press = -1.61332805599362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -21542.363   -21542.363     -21621.7     -21621.7    307.04535    307.04535    31949.058    31949.058   -30.024693   -30.024693 
   34000    -21543.46    -21543.46   -21622.495   -21622.495    305.87074    305.87074    31947.218    31947.218    87.078669    87.078669 
Loop time of 473.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.182 ns/day, 131.597 hours/ns, 2.111 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.57     | 473.57     | 473.57     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024964   | 0.024964   | 0.024964   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14351    | 0.14351    | 0.14351    |   0.0 |  0.03
Other   |            | 0.01095    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 313.27716705747, Press = -0.326771871363121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -21543.46    -21543.46   -21622.495   -21622.495    305.87074    305.87074    31947.218    31947.218    87.078669    87.078669 
   35000    -21541.47    -21541.47   -21625.588   -21625.588    325.54774    325.54774    31932.685    31932.685    1115.0275    1115.0275 
Loop time of 473.499 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.182 ns/day, 131.528 hours/ns, 2.112 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.38     | 473.38     | 473.38     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025412   | 0.025412   | 0.025412   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083258   | 0.083258   | 0.083258   |   0.0 |  0.02
Other   |            | 0.01101    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 313.176737270575, Press = -1.26260666715977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -21541.47    -21541.47   -21625.588   -21625.588    325.54774    325.54774    31932.685    31932.685    1115.0275    1115.0275 
   36000    -21542.12    -21542.12   -21624.453   -21624.453    318.63613    318.63613    31982.104    31982.104   -2955.1828   -2955.1828 
Loop time of 471.954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.183 ns/day, 131.098 hours/ns, 2.119 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 471.82     | 471.82     | 471.82     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044906   | 0.044906   | 0.044906   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.083062   | 0.083062   | 0.083062   |   0.0 |  0.02
Other   |            | 0.01093    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 313.159085776681, Press = -1.92101903848974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -21542.12    -21542.12   -21624.453   -21624.453    318.63613    318.63613    31982.104    31982.104   -2955.1828   -2955.1828 
   37000   -21541.139   -21541.139     -21619.5     -21619.5    303.26763    303.26763     31915.53     31915.53    2716.6871    2716.6871 
Loop time of 472.793 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.183 ns/day, 131.332 hours/ns, 2.115 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 472.64     | 472.64     | 472.64     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035077   | 0.035077   | 0.035077   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10409    | 0.10409    | 0.10409    |   0.0 |  0.02
Other   |            | 0.01085    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.087271556199, Press = 0.63241970780498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -21541.139   -21541.139     -21619.5     -21619.5    303.26763    303.26763     31915.53     31915.53    2716.6871    2716.6871 
   38000   -21539.541   -21539.541   -21621.641   -21621.641    317.73426    317.73426    31951.309    31951.309   -161.96289   -161.96289 
Loop time of 476.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.181 ns/day, 132.494 hours/ns, 2.097 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 476.82     | 476.82     | 476.82     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064809   | 0.064809   | 0.064809   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.082875   | 0.082875   | 0.082875   |   0.0 |  0.02
Other   |            | 0.01087    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 313.023129550834, Press = -2.57943475461123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -21539.541   -21539.541   -21621.641   -21621.641    317.73426    317.73426    31951.309    31951.309   -161.96289   -161.96289 
   39000   -21541.453   -21541.453   -21623.429   -21623.429    317.25572    317.25572    31960.001    31960.001   -965.96605   -965.96605 
Loop time of 471.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.183 ns/day, 131.008 hours/ns, 2.120 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 471.49     | 471.49     | 471.49     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024827   | 0.024827   | 0.024827   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.10344    | 0.10344    | 0.10344    |   0.0 |  0.02
Other   |            | 0.01103    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31947.731156218

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0