Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie 
#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 294092 ########################
#
# queue_nwchem_JobId: 5ec2bd6849db988a8544307c
# queue_nwchem_restart_count: 0
#
#nwchem_input  Cu74Ta80.nw
#nwchem_output Cu74Ta80.out00
#nwchem_done   Cu74Ta80.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube *_epath *_final_epath POWER_SPECTRUM VELOCITY_SPECTRUM VEL_CORRELATION PAIR_DISTRIBUTION *.dipole_powerspectrum *.dipole_correlation
#bad_files md_xs
#
#curdir we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu74Ta80-meta-1
#
#permdir pspw_pbe_Cu74Ta80-meta-1
#deletescratch no
#queuesave no
#
#machine harsono
#cputime 18:05:00
#ncpus 96
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=Cu74Ta80 charge=0 mult=1"
#machinejob:expert

echo

start pspw_pbe_Cu74Ta80

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     13.200000 0.000000 0.000000
     0.000000 13.200000 0.000000
     0.000000 0.000000 16.381793
end

Ta -0.500000 -0.500000 -0.201443
Ta -0.375000 -0.375000 -0.100722
Ta -0.500000 -0.500000 0.000000
Ta -0.375000 -0.375000 0.100722
Ta -0.500000 -0.500000 0.201443
Ta -0.250000 -0.500000 -0.201443
Ta -0.125000 -0.375000 -0.100722
Ta -0.250000 -0.500000 0.000000
Ta -0.125000 -0.375000 0.100722
Ta -0.250000 -0.500000 0.201443
Ta 0.000000 -0.500000 -0.201443
Ta 0.125000 -0.375000 -0.100722
Ta 0.000000 -0.500000 0.000000
Ta 0.125000 -0.375000 0.100722
Ta 0.000000 -0.500000 0.201443
Ta 0.250000 -0.500000 -0.201443
Ta 0.375000 -0.375000 -0.100722
Ta 0.250000 -0.500000 0.000000
Ta 0.375000 -0.375000 0.100722
Ta 0.250000 -0.500000 0.201443
Ta -0.500000 -0.250000 -0.201443
Ta -0.375000 -0.125000 -0.100722
Ta -0.500000 -0.250000 0.000000
Ta -0.375000 -0.125000 0.100722
Ta -0.500000 -0.250000 0.201443
Ta -0.250000 -0.250000 -0.201443
Ta -0.125000 -0.125000 -0.100722
Ta -0.250000 -0.250000 0.000000
Ta -0.125000 -0.125000 0.100722
Ta -0.250000 -0.250000 0.201443
Ta 0.000000 -0.250000 -0.201443
Ta 0.125000 -0.125000 -0.100722
Ta 0.000000 -0.250000 0.000000
Ta 0.125000 -0.125000 0.100722
Ta 0.000000 -0.250000 0.201443
Ta 0.250000 -0.250000 -0.201443
Ta 0.375000 -0.125000 -0.100722
Ta 0.250000 -0.250000 0.000000
Ta 0.375000 -0.125000 0.100722
Ta 0.250000 -0.250000 0.201443
Ta -0.500000 0.000000 -0.201443
Ta -0.375000 0.125000 -0.100722
Ta -0.500000 0.000000 0.000000
Ta -0.375000 0.125000 0.100722
Ta -0.500000 0.000000 0.201443
Ta -0.250000 0.000000 -0.201443
Ta -0.125000 0.125000 -0.100722
Ta -0.250000 0.000000 0.000000
Ta -0.125000 0.125000 0.100722
Ta -0.250000 0.000000 0.201443
Ta 0.000000 0.000000 -0.201443
Ta 0.125000 0.125000 -0.100722
Ta 0.000000 0.000000 0.000000
Ta 0.125000 0.125000 0.100722
Ta 0.000000 0.000000 0.201443
Ta 0.250000 0.000000 -0.201443
Ta 0.375000 0.125000 -0.100722
Ta 0.250000 0.000000 0.000000
Ta 0.375000 0.125000 0.100722
Ta 0.250000 0.000000 0.201443
Ta -0.500000 0.250000 -0.201443
Ta -0.375000 0.375000 -0.100722
Ta -0.500000 0.250000 0.000000
Ta -0.375000 0.375000 0.100722
Ta -0.500000 0.250000 0.201443
Ta -0.250000 0.250000 -0.201443
Ta -0.125000 0.375000 -0.100722
Ta -0.250000 0.250000 0.000000
Ta -0.125000 0.375000 0.100722
Ta -0.250000 0.250000 0.201443
Ta 0.000000 0.250000 -0.201443
Ta 0.125000 0.375000 -0.100722
Ta 0.000000 0.250000 0.000000
Ta 0.125000 0.375000 0.100722
Ta 0.000000 0.250000 0.201443
Ta 0.250000 0.250000 -0.201443
Ta 0.375000 0.375000 -0.100722
Ta 0.250000 0.250000 0.000000
Ta 0.375000 0.375000 0.100722
Ta 0.250000 0.250000 0.201443
Cu -0.203561 -0.470104 0.633925
Cu -0.407122 -0.470104 0.633925
Cu -0.305342 -0.293815 0.633925
Cu -0.407122 -0.352578 0.500000
Cu -0.203561 -0.352578 0.500000
Cu -0.305342 -0.411341 0.366075
Cu -0.101780 -0.411341 0.366075
Cu 0.407122 -0.470104 0.633925
Cu 0.000000 -0.470104 0.633925
Cu 0.203561 -0.470104 0.633925
Cu 0.101780 -0.293815 0.633925
Cu 0.305342 -0.293815 0.633925
Cu 0.203561 -0.352578 0.500000
Cu 0.407122 -0.352578 0.500000
Cu -0.101780 -0.293815 0.633925
Cu 0.000000 -0.352578 0.500000
Cu 0.305342 -0.411341 0.366075
Cu 0.101780 -0.411341 0.366075
Cu -0.407122 -0.117526 0.633925
Cu -0.305342 -0.176289 0.500000
Cu -0.407122 0.000000 0.500000
Cu -0.305342 -0.058763 0.366075
Cu -0.407122 0.117526 0.366075
Cu -0.407122 -0.235052 0.366075
Cu -0.203561 -0.235052 0.366075
Cu 0.101780 0.058763 0.633925
Cu -0.305342 0.058763 0.633925
Cu -0.101780 0.058763 0.633925
Cu -0.203561 0.235052 0.633925
Cu 0.000000 0.235052 0.633925
Cu -0.101780 0.176289 0.500000
Cu 0.101780 0.176289 0.500000
Cu -0.407122 0.235052 0.633925
Cu -0.305342 0.176289 0.500000
Cu 0.000000 -0.117526 0.633925
Cu 0.203561 -0.117526 0.633925
Cu 0.101780 -0.176289 0.500000
Cu 0.305342 -0.176289 0.500000
Cu 0.203561 0.000000 0.500000
Cu 0.305342 -0.058763 0.366075
Cu -0.203561 -0.117526 0.633925
Cu -0.101780 -0.176289 0.500000
Cu -0.203561 0.000000 0.500000
Cu 0.000000 0.000000 0.500000
Cu -0.101780 -0.058763 0.366075
Cu 0.101780 -0.058763 0.366075
Cu 0.000000 0.117526 0.366075
Cu 0.203561 0.117526 0.366075
Cu -0.203561 0.117526 0.366075
Cu 0.203561 -0.235052 0.366075
Cu 0.000000 -0.235052 0.366075
Cu 0.305342 0.058763 0.633925
Cu 0.407122 0.235052 0.633925
Cu 0.203561 0.235052 0.633925
Cu 0.305342 0.176289 0.500000
Cu 0.407122 -0.117526 0.633925
Cu 0.407122 0.000000 0.500000
Cu -0.305342 0.411341 0.633925
Cu -0.101780 0.411341 0.633925
Cu -0.203561 0.352578 0.500000
Cu 0.000000 0.352578 0.500000
Cu 0.000000 0.470104 0.366075
Cu -0.407122 0.352578 0.500000
Cu -0.407122 0.470104 0.366075
Cu -0.203561 0.470104 0.366075
Cu -0.101780 0.293815 0.366075
Cu 0.101780 0.293815 0.366075
Cu -0.305342 0.293815 0.366075
Cu 0.305342 0.411341 0.633925
Cu 0.407122 0.352578 0.500000
Cu 0.101780 0.411341 0.633925
Cu 0.203561 0.352578 0.500000
Cu 0.203561 0.470104 0.366075
Cu 0.305342 0.293815 0.366075
end


nwpw
  cutoff 50.0
  mult 1
  xc pbe96
  lmbfgs

end

set nwpw:cif_filename Cu74Ta80

task pspw energy ignore


### restart here ###

#### equilibrating: temperature=300.0K over 3.00 ps ####
nwpw
   Car-Parrinello
      temperature 300.0 start
      time_step 5.0
      fake_mass 750.0
      loop 10 1000
      xyz_filename        startl.xyz
      emotion_filename    startl.emotion
      ion_motion_filename startl.ion_motion
      fei                 startl.fei
   end
end
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### Adding Metadynamics ###
# collective_variable_type    = Z
nwpw
   metadynamics
      update      10
      print 100
      print_shift 1
      #start_collective_coordinates
      z 125 w 0.0050 sigma 0.100 range -13.0 13.0 nrange 501 
      #end_collective_coordinates
   end
end


### restart here ###

#### equilibrating: temperature=300.0K over 10.00 ps ####
nwpw
   Car-Parrinello
      temperature 300.0 start
      time_step 5.0
      fake_mass 750.0
      loop 10 1000
      xyz_filename        tequil.xyz
      emotion_filename    tequil.emotion
      ion_motion_filename tequil.ion_motion
      fei                 tequil.fei
   end
end
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

### restart here ###
task pspw car-parrinello

# queue_name: nwchem :queue_name
# label:nwchem-52.nw Cu74Ta80.out00 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu74Ta80-meta-1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 294092 ########################