CP2K几何优化的监控诊断小脚本-cp2kmonitor

CP2K几何优化的监控/诊断小脚本-cp2kmonitor http://bbs.keinsci.com/forum.php?mod=viewthread&tid=28109&fromuid=6759 (出处: 计算化学公社) 使用方法：cp2kmonitor  **.out

将下面内容写入文本文件，保存为 cp2kmonitor

#!/bin/bash
# version 1.2 by Jianyong Yuan @ 20220304. IF you have any suggestions please contact E-mail: 404283110@qq.com 

function preprocessing(){
cat $INPF | awk 'BEGIN{flag_scf="F";flag_opt="F"} {
if($0 ~/SCF run/) {
flag_scf="T"
delete scf
i=1
};

if($0 ~/SCF run/ || flag_scf=="T" && $0 !~/Informations at step/) {
scf[i]=$0
i++
};

if($0 ~/Informations at step/ && $0 !~/Informations at step =     0/) {
flag_scf="F"
flag_opt="T"
delete opt
j=1
};

if($0 ~/Informations at step/ && $0 !~/Informations at step =     0/ || flag_opt=="T") {
opt[j]=$0
j++
};

if(j==33) {
j=0
flag_opt="F"
for (a=1; a <= length(scf); a++) {print scf[a]};
for (b=1; b <= length(opt); b++) {print opt[b]};
print "\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n"
};
}' > $INPF.tmp
}

function get_scf_energy(){
	cat $INPF.tmp |grep "ENERGY| Total FORCE_EVAL" | awk '{printf "%.10f\n",$9}' > CPM_SCFE

	initE=$(cat CPM_SCFE | head -n 1)
	relativeE=$(cat CPM_SCFE | awk -v ene="$initE" 'BEGIN{e=0}{de=($0-ene)*627.51-e;e=($0-ene)*627.51;printf "%10.3f%10.3f",e,de}')
	nscf=$(cat $INPF.tmp | awk '{if($0 ~/SCF run converged in/) print $6; else if($0 ~/SCF run NOT converged/) print "NC"}') 
	SCFT=$(awk '/Used time/{
    sec=$4
	min=sec/60
    printf("%8.1f\n",min)}' $INPF.tmp)

	printf "%10s%10s\n" "RE(kCal)" "dE(kCal)" > CPM_E
	printf "%10.3f%10.3f\n" $relativeE >> CPM_E
	printf "%3s\n" "scf" > CPM_SCF
	printf "%3s\n" $nscf >> CPM_SCF
	printf "%8s\n" "t(min)" > CPM_SCFT
	printf "%8s\n" $SCFT >> CPM_SCFT

	paste CPM_E CPM_SCF CPM_SCFT > CPM_TMP
	awk 'BEGIN{i=1}/.*/{if(NR==1) printf("step%-10s\n",$0); else printf("%-4d%s\n",i,$0,i++)}' CPM_TMP > CPM_GE
	rm CPM_SCFE CPM_SCF CPM_SCFT CPM_E CPM_TMP
}

function get_opt_info(){
    printf "%6s\t%6s\t%6s\t%6s\n" "MF" "RF" "MD" "RD" > CPM_OPT_CONV
    opt_conv=$(grep -A12 "Convergence check :" $INPF.tmp | grep -vE "\-\-| in | Conv\. for" | awk '{
		if($0 ~/Convergence check :/)
		getline
		Maxstep=$5
		getline
		Maxstepconv=$7
		getline
		RMSstep=$5
		getline
		RMSstepconv=$7
		getline
		MaxF=$4
		getline
		MaxFconv=$6
		getline
		RMSF=$4
		getline
		RMSFconv=$7
        MD=Maxstep/Maxstepconv
		RD=RMSstep/RMSstepconv
		MF=MaxF/MaxFconv
		RF=RMSF/RMSFconv
        printf("%6.2f\t%6.2f\t%6.2f\t%6.2f\n",MF,RF,MD,RD)}' )

    echo "$opt_conv" >> CPM_OPT_CONV
	paste CPM_GE CPM_OPT_CONV  > CPM_OPT
	rm CPM_GE CPM_OPT_CONV
}

function timer(){
	total_SCFT=$(awk 'BEGIN{sumT=0} 
	/Used time/{
    sec=$4
	sumT += sec
    } 
	END{printf("%d",sumT)}' $INPF.tmp)
	ST=$(grep "PROGRAM STARTED AT" $INPF |awk -F 'AT' '{printf $2}')
	ET=$(grep "PROGRAM ENDED AT" $INPF |awk -F 'AT' '{printf $2}')
	start=$(date +%s -d "$ST")
	end=$(date +%s -d "$ET")
	total_time=$(($end - $start))
	total_formatted_time=$(displaysecs)
	echo
	echo "PROGRAM STARTED AT    " $ST
	[[ $ET != '' ]] && echo "PROGRAM ENDED AT      " $ET
	[[ $ET != '' ]] && printf "TOTAL RUNNING TIME:    $total_formatted_time\n" || printf "CURRENT RUNNING TIME:  $total_formatted_time\n"
}

function displaysecs(){
	[[ $ET == '' ]] && local T=$total_SCFT || local T=$total_time
	local D=$((T/60/60/24))
	local H=$((T/60/60%24))
	local M=$((T/60%60))
	local S=$((T%60))

	(( $D > 0 )) && printf '%d days ' $D
	(( $H > 0 )) && printf '%d hours ' $H
	(( $M > 0 )) && printf '%d minutes ' $M
	# (( $D > 0 || $H > 0 || $M > 0 )) && printf 'and '
	printf '%d seconds\n' $S
}

if [[ $# -ne 1 ]] ; then
    echo -e "usage: cp2kmonitor cp2k_outputs.log\n"
    exit 1
fi

INPF=$1

preprocessing
get_scf_energy
get_opt_info
cat CPM_OPT | column -s $'\t' -t | cut -c 1-$(tput cols)
timer

if [[ $ET != '' ]]; then
	echo
	grep "The number of warnings for this run is" $INPF | grep -o "[^ ]\+\( \+[^ ]\+\)*"
	echo
else 
	warnings_counter=$(grep "WARNING" $INPF |wc -l)
	echo
	echo "The number of warnings for this run is : $warnings_counter"
	echo
fi
rm $INPF.tmp CPM_OPT