# 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 3.587871603667736*${_u_distance}
variable latticeconst_converted equal 3.587871603667736*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58787160366774
Lattice spacing in x,y,z = 3.58787 3.58787 3.58787
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000432014 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46186.0348249129    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46186.0348249129*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46186.0348249129 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 = 8.23106
  ghost atom cutoff = 8.23106
  binsize = 4.11553, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.23106
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13923.762   -13923.762   -14085.633   -14085.633       313.15       313.15    46186.035    46186.035    3743.4492    3743.4492 
    1000   -13744.239   -13744.239   -13908.848   -13908.848    318.44572    318.44572    47058.536    47058.536    976.21105    976.21105 
Loop time of 101.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.102 hours/ns, 9.885 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.71     | 100.71     | 100.71     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14213    | 0.14213    | 0.14213    |   0.0 |  0.14
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29213    | 0.29213    | 0.29213    |   0.0 |  0.29
Other   |            | 0.02104    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13744.239   -13744.239   -13908.848   -13908.848    318.44572    318.44572    47058.536    47058.536    976.21105    976.21105 
    2000   -13762.707   -13762.707   -13920.467   -13920.467    305.19725    305.19725    47046.079    47046.079   -411.18444   -411.18444 
Loop time of 96.4557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.793 hours/ns, 10.367 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.9       | 95.9       | 95.9       |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14238    | 0.14238    | 0.14238    |   0.0 |  0.15
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.35117    | 0.35117    | 0.35117    |   0.0 |  0.36
Other   |            | 0.06173    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792986 ave 792986 max 792986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792986
Ave neighs/atom = 198.246
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13762.707   -13762.707   -13920.467   -13920.467    305.19725    305.19725    47046.079    47046.079   -411.18444   -411.18444 
    3000   -13750.225   -13750.225   -13911.555   -13911.555    312.10289    312.10289    47115.552    47115.552   -1110.7136   -1110.7136 
Loop time of 85.7799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.828 hours/ns, 11.658 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    | 85.429     | 85.429     | 85.429     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052397   | 0.052397   | 0.052397   |   0.0 |  0.06
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25747    | 0.25747    | 0.25747    |   0.0 |  0.30
Other   |            | 0.04115    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793322 ave 793322 max 793322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793322
Ave neighs/atom = 198.331
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13750.225   -13750.225   -13911.555   -13911.555    312.10289    312.10289    47115.552    47115.552   -1110.7136   -1110.7136 
    4000    -13761.19    -13761.19   -13920.967   -13920.967    309.09964    309.09964    47010.235    47010.235    693.01169    693.01169 
Loop time of 98.9659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.491 hours/ns, 10.104 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.516     | 98.516     | 98.516     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051332   | 0.051332   | 0.051332   |   0.0 |  0.05
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.3376     | 0.3376     | 0.3376     |   0.0 |  0.34
Other   |            | 0.06095    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792256 ave 792256 max 792256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792256
Ave neighs/atom = 198.064
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13761.19    -13761.19   -13920.967   -13920.967    309.09964    309.09964    47010.235    47010.235    693.01169    693.01169 
    5000   -13751.594   -13751.594   -13912.103   -13912.103    310.51607    310.51607    47040.465    47040.465    955.86613    955.86613 
Loop time of 98.6401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.876 ns/day, 27.400 hours/ns, 10.138 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.191     | 98.191     | 98.191     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11226    | 0.11226    | 0.11226    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31616    | 0.31616    | 0.31616    |   0.0 |  0.32
Other   |            | 0.02063    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794100 ave 794100 max 794100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794100
Ave neighs/atom = 198.525
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 = 317.911404857624, Press = 774.692153079724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13751.594   -13751.594   -13912.103   -13912.103    310.51607    310.51607    47040.465    47040.465    955.86613    955.86613 
    6000   -13759.357   -13759.357   -13920.861   -13920.861    312.43974    312.43974    47087.041    47087.041    -1615.027    -1615.027 
Loop time of 99.0021 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.501 hours/ns, 10.101 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.51      | 98.51      | 98.51      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11148    | 0.11148    | 0.11148    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31952    | 0.31952    | 0.31952    |   0.0 |  0.32
Other   |            | 0.06097    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793262 ave 793262 max 793262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793262
Ave neighs/atom = 198.315
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 = 313.158271281604, Press = 42.6255041216954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13759.357   -13759.357   -13920.861   -13920.861    312.43974    312.43974    47087.041    47087.041    -1615.027    -1615.027 
    7000   -13753.944   -13753.944   -13911.859   -13911.859    305.49711    305.49711    47042.032    47042.032    898.18054    898.18054 
Loop time of 95.1978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.444 hours/ns, 10.504 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.63      | 94.63      | 94.63      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091248   | 0.091248   | 0.091248   |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43563    | 0.43563    | 0.43563    |   0.0 |  0.46
Other   |            | 0.04092    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792878 ave 792878 max 792878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792878
Ave neighs/atom = 198.22
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 = 313.440078915651, Press = 4.14208070464421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13753.944   -13753.944   -13911.859   -13911.859    305.49711    305.49711    47042.032    47042.032    898.18054    898.18054 
    8000   -13754.649   -13754.649   -13919.186   -13919.186    318.30843    318.30843    47046.145    47046.145   -22.501548   -22.501548 
Loop time of 96.1169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.699 hours/ns, 10.404 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.736     | 95.736     | 95.736     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10127    | 0.10127    | 0.10127    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25914    | 0.25914    | 0.25914    |   0.0 |  0.27
Other   |            | 0.02071    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792976 ave 792976 max 792976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792976
Ave neighs/atom = 198.244
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 = 313.090453228443, Press = 11.9399579926542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13754.649   -13754.649   -13919.186   -13919.186    318.30843    318.30843    47046.145    47046.145   -22.501548   -22.501548 
    9000   -13757.135   -13757.135   -13921.274   -13921.274    317.53664    317.53664    47024.577    47024.577    274.03568    274.03568 
Loop time of 108.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.124 hours/ns, 9.221 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.9      | 107.9      | 107.9      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31599    | 0.31599    | 0.31599    |   0.0 |  0.29
Other   |            | 0.04079    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793514 ave 793514 max 793514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793514
Ave neighs/atom = 198.379
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 = 313.168042650968, Press = 13.9151438765063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13757.135   -13757.135   -13921.274   -13921.274    317.53664    317.53664    47024.577    47024.577    274.03568    274.03568 
   10000   -13752.816   -13752.816    -13917.91    -13917.91    319.38593    319.38593    47112.825    47112.825    -1828.902    -1828.902 
Loop time of 112.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.300 hours/ns, 8.875 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.13     | 112.13     | 112.13     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091144   | 0.091144   | 0.091144   |   0.0 |  0.08
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.42354    | 0.42354    | 0.42354    |   0.0 |  0.38
Other   |            | 0.04111    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793656 ave 793656 max 793656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793656
Ave neighs/atom = 198.414
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 = 313.144255594987, Press = 8.15677588650133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13752.816   -13752.816    -13917.91    -13917.91    319.38593    319.38593    47112.825    47112.825    -1828.902    -1828.902 
   11000   -13754.478   -13754.478    -13916.17    -13916.17    312.80499    312.80499    47067.139    47067.139    -372.5825    -372.5825 
Loop time of 125.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.849 hours/ns, 7.971 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.97     | 124.97     | 124.97     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090706   | 0.090706   | 0.090706   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33743    | 0.33743    | 0.33743    |   0.0 |  0.27
Other   |            | 0.06075    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792454 ave 792454 max 792454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792454
Ave neighs/atom = 198.113
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 = 312.965957788302, Press = -9.037908037594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13754.478   -13754.478    -13916.17    -13916.17    312.80499    312.80499    47067.139    47067.139    -372.5825    -372.5825 
   12000   -13761.807   -13761.807   -13921.771   -13921.771     309.4621     309.4621    46971.678    46971.678      1720.38      1720.38 
Loop time of 123.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.392 hours/ns, 8.077 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.25     | 123.25     | 123.25     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14246    | 0.14246    | 0.14246    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36192    | 0.36192    | 0.36192    |   0.0 |  0.29
Other   |            | 0.06102    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793070 ave 793070 max 793070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793070
Ave neighs/atom = 198.268
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 = 312.817141174213, Press = 5.61219306257779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13761.807   -13761.807   -13921.771   -13921.771     309.4621     309.4621    46971.678    46971.678      1720.38      1720.38 
   13000   -13755.468   -13755.468   -13915.915   -13915.915     310.3955     310.3955    47068.222    47068.222   -326.01177   -326.01177 
Loop time of 121.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.886 hours/ns, 8.197 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.28     | 121.28     | 121.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19104    | 0.19104    | 0.19104    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44746    | 0.44746    | 0.44746    |   0.0 |  0.37
Other   |            | 0.06951    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794424 ave 794424 max 794424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794424
Ave neighs/atom = 198.606
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 = 312.736635400366, Press = 5.70203778180981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13755.468   -13755.468   -13915.915   -13915.915     310.3955     310.3955    47068.222    47068.222   -326.01177   -326.01177 
   14000   -13756.364   -13756.364    -13918.89    -13918.89    314.41832    314.41832    47073.186    47073.186   -828.90039   -828.90039 
Loop time of 121.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.615 hours/ns, 8.263 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.57     | 120.57     | 120.57     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090509   | 0.090509   | 0.090509   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33836    | 0.33836    | 0.33836    |   0.0 |  0.28
Other   |            | 0.02051    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793016 ave 793016 max 793016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793016
Ave neighs/atom = 198.254
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 = 312.6765696207, Press = 2.44542715973793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13756.364   -13756.364    -13918.89    -13918.89    314.41832    314.41832    47073.186    47073.186   -828.90039   -828.90039 
   15000   -13752.449   -13752.449   -13914.651   -13914.651    313.78959    313.78959    47035.564    47035.564    799.93569    799.93569 
Loop time of 121.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.727 hours/ns, 8.236 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.83     | 120.83     | 120.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13078    | 0.13078    | 0.13078    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4196     | 0.4196     | 0.4196     |   0.0 |  0.35
Other   |            | 0.04066    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792882 ave 792882 max 792882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792882
Ave neighs/atom = 198.22
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 = 312.718190451454, Press = 1.78287238789836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13752.449   -13752.449   -13914.651   -13914.651    313.78959    313.78959    47035.564    47035.564    799.93569    799.93569 
   16000   -13760.333   -13760.333   -13918.579   -13918.579    306.13738    306.13738    47033.625    47033.625     257.2303     257.2303 
Loop time of 121.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.882 hours/ns, 8.198 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.49     | 121.49     | 121.49     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1481     | 0.1481     | 0.1481     |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29739    | 0.29739    | 0.29739    |   0.0 |  0.24
Other   |            | 0.0405     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793198 ave 793198 max 793198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793198
Ave neighs/atom = 198.299
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 = 312.6247765278, Press = 6.86483355992429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13760.333   -13760.333   -13918.579   -13918.579    306.13738    306.13738    47033.625    47033.625     257.2303     257.2303 
   17000   -13752.617   -13752.617   -13914.799   -13914.799    313.75194    313.75194    47123.359    47123.359   -1842.4765   -1842.4765 
Loop time of 115.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.196 hours/ns, 8.628 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.32     | 115.32     | 115.32     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11098    | 0.11098    | 0.11098    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37678    | 0.37678    | 0.37678    |   0.0 |  0.33
Other   |            | 0.1008     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793696 ave 793696 max 793696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793696
Ave neighs/atom = 198.424
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 = 312.654712670275, Press = 2.00334994103629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13752.617   -13752.617   -13914.799   -13914.799    313.75194    313.75194    47123.359    47123.359   -1842.4765   -1842.4765 
   18000    -13755.64    -13755.64   -13917.457   -13917.457    313.04544    313.04544    47013.194    47013.194    1054.8717    1054.8717 
Loop time of 116.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.232 hours/ns, 8.618 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.56     | 115.56     | 115.56     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11098    | 0.11098    | 0.11098    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29873    | 0.29873    | 0.29873    |   0.0 |  0.26
Other   |            | 0.06055    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792366 ave 792366 max 792366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792366
Ave neighs/atom = 198.091
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 = 312.75963086805, Press = 0.0869770982447036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13755.64    -13755.64   -13917.457   -13917.457    313.04544    313.04544    47013.194    47013.194    1054.8717    1054.8717 
   19000   -13753.292   -13753.292   -13916.516   -13916.516    315.76814    315.76814    47013.073    47013.073    1238.2096    1238.2096 
Loop time of 114.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.901 hours/ns, 8.708 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.31     | 114.31     | 114.31     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36738    | 0.36738    | 0.36738    |   0.0 |  0.32
Other   |            | 0.04071    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793442 ave 793442 max 793442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793442
Ave neighs/atom = 198.361
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 = 312.869025007016, Press = 5.09127177381172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13753.292   -13753.292   -13916.516   -13916.516    315.76814    315.76814    47013.073    47013.073    1238.2096    1238.2096 
   20000   -13754.816   -13754.816   -13916.116   -13916.116    312.04704    312.04704    47148.525    47148.525   -2705.6428   -2705.6428 
Loop time of 117.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.644 hours/ns, 8.509 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.99     | 116.99     | 116.99     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.131      | 0.131      | 0.131      |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35763    | 0.35763    | 0.35763    |   0.0 |  0.30
Other   |            | 0.04085    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793390 ave 793390 max 793390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793390
Ave neighs/atom = 198.347
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 = 313.039987206046, Press = 7.92678217318931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13754.816   -13754.816   -13916.116   -13916.116    312.04704    312.04704    47148.525    47148.525   -2705.6428   -2705.6428 
   21000   -13759.008   -13759.008   -13918.879   -13918.879     309.2822     309.2822    47090.242    47090.242   -1373.3015   -1373.3015 
Loop time of 115.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.096 hours/ns, 8.654 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.04     | 115.04     | 115.04     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15121    | 0.15121    | 0.15121    |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31828    | 0.31828    | 0.31828    |   0.0 |  0.28
Other   |            | 0.04065    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792406 ave 792406 max 792406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792406
Ave neighs/atom = 198.101
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 = 313.007737119193, Press = 0.834273586736544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13759.008   -13759.008   -13918.879   -13918.879     309.2822     309.2822    47090.242    47090.242   -1373.3015   -1373.3015 
   22000   -13754.197   -13754.197   -13918.054   -13918.054    316.99352    316.99352        47030        47030    621.55703    621.55703 
Loop time of 108.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.078 hours/ns, 9.235 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.75     | 107.75     | 107.75     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11073    | 0.11073    | 0.11073    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31547    | 0.31547    | 0.31547    |   0.0 |  0.29
Other   |            | 0.1007     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792802 ave 792802 max 792802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792802
Ave neighs/atom = 198.201
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 = 313.026698086654, Press = 1.12019656113931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13754.197   -13754.197   -13918.054   -13918.054    316.99352    316.99352        47030        47030    621.55703    621.55703 
   23000   -13758.671   -13758.671   -13921.853   -13921.853    315.68698    315.68698     47037.18     47037.18   -100.17742   -100.17742 
Loop time of 105.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.390 hours/ns, 9.451 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.31     | 105.31     | 105.31     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11075    | 0.11075    | 0.11075    |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3677     | 0.3677     | 0.3677     |   0.0 |  0.35
Other   |            | 0.02032    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793712 ave 793712 max 793712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793712
Ave neighs/atom = 198.428
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 = 312.99713212423, Press = 3.05968552292366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13758.671   -13758.671   -13921.853   -13921.853    315.68698    315.68698     47037.18     47037.18   -100.17742   -100.17742 
   24000   -13753.435   -13753.435   -13914.333   -13914.333    311.26867    311.26867    47080.685    47080.685   -537.31599   -537.31599 
Loop time of 98.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.881 ns/day, 27.236 hours/ns, 10.199 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.549     | 97.549     | 97.549     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090809   | 0.090809   | 0.090809   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36751    | 0.36751    | 0.36751    |   0.0 |  0.37
Other   |            | 0.0407     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793788 ave 793788 max 793788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793788
Ave neighs/atom = 198.447
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 = 312.947710892274, Press = 2.48049317612015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13753.435   -13753.435   -13914.333   -13914.333    311.26867    311.26867    47080.685    47080.685   -537.31599   -537.31599 
   25000   -13757.695   -13757.695   -13916.845   -13916.845    307.88701    307.88701    47087.444    47087.444   -1139.9372   -1139.9372 
Loop time of 98.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.489 hours/ns, 10.105 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.516     | 98.516     | 98.516     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17047    | 0.17047    | 0.17047    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21536    | 0.21536    | 0.21536    |   0.0 |  0.22
Other   |            | 0.06033    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792822 ave 792822 max 792822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792822
Ave neighs/atom = 198.206
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 = 312.972599129502, Press = -1.47341999018131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13757.695   -13757.695   -13916.845   -13916.845    307.88701    307.88701    47087.444    47087.444   -1139.9372   -1139.9372 
   26000   -13757.637   -13757.637   -13917.549   -13917.549    309.36238    309.36238    46974.768    46974.768    2174.9349    2174.9349 
Loop time of 100.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.965 hours/ns, 9.933 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.21     | 100.21     | 100.21     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080626   | 0.080626   | 0.080626   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36468    | 0.36468    | 0.36468    |   0.0 |  0.36
Other   |            | 0.02036    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792426 ave 792426 max 792426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792426
Ave neighs/atom = 198.107
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 = 312.999505072657, Press = 1.12160222271463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13757.637   -13757.637   -13917.549   -13917.549    309.36238    309.36238    46974.768    46974.768    2174.9349    2174.9349 
   27000   -13750.928   -13750.928    -13912.68    -13912.68    312.91999    312.91999    47049.997    47049.997    667.09802    667.09802 
Loop time of 102.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.369 hours/ns, 9.792 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.64     | 101.64     | 101.64     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13017    | 0.13017    | 0.13017    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31725    | 0.31725    | 0.31725    |   0.0 |  0.31
Other   |            | 0.04063    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793732 ave 793732 max 793732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793732
Ave neighs/atom = 198.433
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 = 313.037267587426, Press = 3.45749736213147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13750.928   -13750.928    -13912.68    -13912.68    312.91999    312.91999    47049.997    47049.997    667.09802    667.09802 
   28000   -13758.189   -13758.189   -13916.542   -13916.542     306.3456     306.3456    47074.308    47074.308   -711.53268   -711.53268 
Loop time of 102.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.525 hours/ns, 9.738 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.26     | 102.26     | 102.26     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13022    | 0.13022    | 0.13022    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27558    | 0.27558    | 0.27558    |   0.0 |  0.27
Other   |            | 0.02039    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792942 ave 792942 max 792942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792942
Ave neighs/atom = 198.236
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 = 313.02784783226, Press = 1.90267005322944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13758.189   -13758.189   -13916.542   -13916.542     306.3456     306.3456    47074.308    47074.308   -711.53268   -711.53268 
   29000   -13757.638   -13757.638   -13919.405   -13919.405    312.94842    312.94842    47035.055    47035.055    212.86581    212.86581 
Loop time of 96.3731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.770 hours/ns, 10.376 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.986     | 95.986     | 95.986     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2156     | 0.2156     | 0.2156     |   0.0 |  0.22
Other   |            | 0.06055    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792878 ave 792878 max 792878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792878
Ave neighs/atom = 198.22
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 = 313.089827528475, Press = 0.713531331481738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13757.638   -13757.638   -13919.405   -13919.405    312.94842    312.94842    47035.055    47035.055    212.86581    212.86581 
   30000   -13754.695   -13754.695   -13916.003   -13916.003    312.06136    312.06136    47042.273    47042.273    398.74538    398.74538 
Loop time of 95.1304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.425 hours/ns, 10.512 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.663     | 94.663     | 94.663     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29625    | 0.29625    | 0.29625    |   0.0 |  0.31
Other   |            | 0.02069    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793486 ave 793486 max 793486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793486
Ave neighs/atom = 198.371
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 = 313.11444954551, Press = 2.01411931699193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13754.695   -13754.695   -13916.003   -13916.003    312.06136    312.06136    47042.273    47042.273    398.74538    398.74538 
   31000   -13753.064   -13753.064   -13917.202   -13917.202    317.53739    317.53739    47090.279    47090.279   -1065.5975   -1065.5975 
Loop time of 105.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.410 hours/ns, 9.445 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.24     | 105.24     | 105.24     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1105     | 0.1105     | 0.1105     |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46688    | 0.46688    | 0.46688    |   0.0 |  0.44
Other   |            | 0.06055    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793152 ave 793152 max 793152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793152
Ave neighs/atom = 198.288
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 = 313.110444397813, Press = 1.35928012760404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13753.064   -13753.064   -13917.202   -13917.202    317.53739    317.53739    47090.279    47090.279   -1065.5975   -1065.5975 
   32000   -13755.354   -13755.354   -13918.071   -13918.071    314.78669    314.78669    47019.709    47019.709    817.81295    817.81295 
Loop time of 107.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.783 hours/ns, 9.327 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.71     | 106.71     | 106.71     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07025    | 0.07025    | 0.07025    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37561    | 0.37561    | 0.37561    |   0.0 |  0.35
Other   |            | 0.06041    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792694 ave 792694 max 792694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792694
Ave neighs/atom = 198.173
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 = 313.120374044468, Press = -0.324851978257527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13755.354   -13755.354   -13918.071   -13918.071    314.78669    314.78669    47019.709    47019.709    817.81295    817.81295 
   33000   -13756.974   -13756.974   -13918.914   -13918.914    313.28293    313.28293    46988.424    46988.424    1683.1059    1683.1059 
Loop time of 101.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.072 hours/ns, 9.895 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.61     | 100.61     | 100.61     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1101     | 0.1101     | 0.1101     |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31592    | 0.31592    | 0.31592    |   0.0 |  0.31
Other   |            | 0.02026    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793398 ave 793398 max 793398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793398
Ave neighs/atom = 198.35
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 = 313.185794611447, Press = 2.42321473771892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13756.974   -13756.974   -13918.914   -13918.914    313.28293    313.28293    46988.424    46988.424    1683.1059    1683.1059 
   34000   -13751.935   -13751.935   -13914.274   -13914.274    314.05468    314.05468    47135.636    47135.636   -2045.6537   -2045.6537 
Loop time of 95.1924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.795     | 94.795     | 94.795     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099876   | 0.099876   | 0.099876   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27672    | 0.27672    | 0.27672    |   0.0 |  0.29
Other   |            | 0.02046    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793796 ave 793796 max 793796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793796
Ave neighs/atom = 198.449
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 = 313.196911170234, Press = 3.34995944801908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13751.935   -13751.935   -13914.274   -13914.274    314.05468    314.05468    47135.636    47135.636   -2045.6537   -2045.6537 
   35000   -13765.272   -13765.272   -13923.154   -13923.154    305.43356    305.43356    47040.427    47040.427   -554.33118   -554.33118 
Loop time of 94.2213 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.917 ns/day, 26.173 hours/ns, 10.613 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.774     | 93.774     | 93.774     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11017    | 0.11017    | 0.11017    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31647    | 0.31647    | 0.31647    |   0.0 |  0.34
Other   |            | 0.02031    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  792164 ave 792164 max 792164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792164
Ave neighs/atom = 198.041
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
47048.4203677104

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0