ATW: notes and sample files for Cray T3D at NERSC

contrib/t3d@nersc/biphenyl.nw

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+start biphenyl
+
+memory 32 mb
+
+title
+ biphenyl, Dupont, r=bohrs
+
+geometry
+c -1.17635862 -0.82846750 0.47881327 
+c -1.58089807 -2.79979632 -1.24833075 
+c -3.76921476 -4.25674911 -1.13015858 
+h -4.03018601 -5.77485913 -2.52086511 
+c -5.59721537 -3.78259402 0.69927067 
+h -7.30944378 -4.95715362 0.78307249 
+c -5.23648734 -1.81088914 2.40246807 
+h -6.66847495 -1.39766073 3.85522944 
+c -3.04733918 -0.35798226 2.28351167 
+h -2.76584739 1.20646385 3.61936888 
+c 5.87298507 3.13553839 1.13850550 
+c 3.73769034 4.44319710 0.33860689 
+c 1.43332554 3.20250841 0.06228161 
+h 3.84904059 6.46730788 -0.11522041 
+c 1.22888924 0.60979967 0.58823600 
+c 3.40258511 -0.67991231 1.35205973 
+h 3.26358627 -2.71611167 1.73726728 
+c 5.69987855 0.56147180 1.64903405 
+h 7.37306898 -0.50245753 2.27351690 
+h 7.68078073 4.13328004 1.36990631 
+c 0.29627890 -3.37692262 -3.29667538 
+f 2.32946226 -4.65750155 -2.41294093 
+f -0.73472194 -4.84914440 -5.09930453 
+f  1.16287920 -1.28446232 -4.44108061 
+c -0.79300489 4.68972706 -0.86754138 
+f -0.15046759 7.08887488 -1.41662791 
+f -1.81759578 3.67965116 -2.96179503 
+f -2.65319700 4.81484775 0.87939374 
+end
+
+set "ao basis" 6-31g
+
+basis 6-31g
+f library 6-31g 
+c library 6-31g 
+h library 6-31g 
+end
+
+task scf
+
+scf
+  vectors output bip.movecs
+end
+
+enter
+
+

contrib/t3d@nersc/nqs_script

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+#QSUB -o biphenyl.032
+#QSUB -eo
+#QSUB -l mpp_p=32
+#QSUB -l mpp_t=10000
+#
+#
+#
+setenv RUNDIR /u/nwchem/wong/atw/biphenyl
+setenv NWCHEM_EXE /afs/nersc.gov/u/nwchem/wong/nw/nwchem
+#
+#
+#
+cd $RUNDIR
+$NWCHEM_EXE -npes 32 biphenyl.nw