#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 294111 ########################
#
# queue_nwchem_JobId: 5ecc0ece49db98e6848b2c95
# queue_nwchem_restart_count: 0
#
#nwchem_input  Cu53Ta47.rs.nw
#nwchem_output Cu53Ta47.out01
#nwchem_done   Cu53Ta47.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_Cu53Ta47-meta-1
#
#permdir pspw_pbe_Cu53Ta47-meta-1
#deletescratch no
#queuesave no
#
#machine harsono
#cputime 18:05:00
#ncpus 96
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=Cu53Ta47 charge=0 mult=1"
#machinejob:expert

echo

restart pspw_pbe_Cu53Ta47

memory 1900 mb

charge 0


### restart here ###

### Adding Metadynamics ###
# collective_variable_type    = Z
nwpw
   metadynamics
      update      10
      print 100
      print_shift 1
      #start_collective_coordinates
      z 73 w 0.0050 sigma 0.100 range -13 13 nrange 501 
      #end_collective_coordinates
   end
end



#### 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

# queue_name: nwchem :queue_name
# label:nwchem-757.nw NWChem Job #757 curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/Eric/Samsung/New/pspw_pbe_Cu53Ta47-meta-1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 294111 ########################