Dear Prof. Blaha, The TASKSET for Wien2k 12.1 is not written in the parallel_options file. The two STDOUT redirects to file for USE_REMOTE in siteconfig_lapw can be changed from > to the file append >>. Attached is my revised patch file.
Kind Regards, Gavin -------------- next part -------------- 851a852 > if !($input == "y" || $input == "Y") then 856,858c857,859 < set MPI_REMOTE=1 < if !("$input2" == "0" ) then < set MPI_REMOTE="$input2 " --- > set MPI_REMOTE=0 > if ("$input2" == "1" ) then > set MPI_REMOTE=$input2 859a861,863 > endif > > echo 'setenv TASKSET "'$TASKSET'"' >parallel_options 863,865c867,868 < echo 'setenv TASKSET "'$TASKSET'"' >parallel_options < echo "setenv USE_REMOTE 0" >parallel_options < echo 'setenv MPI_REMOTE "'$MPI_REMOTE'"' >>parallel_options --- > echo "setenv USE_REMOTE 0" >>parallel_options > echo "setenv MPI_REMOTE 0" >>parallel_options 869,871c872,873 < echo 'setenv TASKSET "'$TASKSET'"' >parallel_options < echo "setenv USE_REMOTE 1" >parallel_options < echo "setenv MPI_REMOTE 1" >>parallel_options --- > echo "setenv USE_REMOTE 1" >>parallel_options > echo "setenv MPI_REMOTE $MPI_REMOTE" >>parallel_options 926c928 < sed -e "s/set remote.*"'$'"/set remote = $input/" <vec2old_lapw >tmp --- > sed -e "s/set remote .*"'$'"/set remote = $input/" <vec2old_lapw >tmp 930a933,935 > echo " Changing hfpara_lapw" > sed -e "s/set remote .*"'$'"/set remote = $input/" <hfpara_lapw >tmp > mv tmp hfpara_lapw 941a947 > chmod +x hfpara_lapw