Clusterexpand -pa svib_ht

Alloy Theoretic Automated Toolkit (ATAT)
1

I don’t understand why I’m getting this error message:

mg2sisn (ruth) 1097 >clusterexpand -pa svib_ht
cp: overwrite `allsvib_ht.out’? y
terminate called after throwing an instance of ‘std::bad_alloc’
what(): std::bad_alloc
Abort
tail: n: invalid number of lines
awk: cmd. line:1: (FILENAME=- FNR=1) fatal: division by zero attempted
awk: cmd. line:1: (FILENAME=svib_ht.ecimult FNR=1) fatal: division by zero attempted

The file svib_ht.ecimult is:

-87.7348
-0.47771
-0.0910951
-0.111583
-0.14271
0.0584983
-0.166649
-1.77249e-05
0.176929
-0.00131653
0.0417185
0.108665
0.107429
-0.0755752
-0.0583958
-0.0099935
0.116252
0.0340056
-0.0081235
-0.0563991
0.140992
0.00108487
0.000758359
0.120276
-0.151708
-0.0823292
-0.0743108
0.0094169
-0.0482484
0.0239537
0.00664155
-0.000182096
-0.000981038
0.00060414

2

Sorry for the delay in answering!
Can you send me the output of

tcsh -v -c clusterexpand -pa svib_ht

so I can debug.

3

mg2sisn (alfred) 115 >tcsh -v -c clusterexpand -pa svib_ht
Unknown option: `-pa’
Usage: tcsh [ -bcdefilmnqstvVxX ] [ argument … ].

4

Sorry, I should have asked:

tcsh -v -c "clusterexpand -pa svib_ht"

(with quotes around the command)

5

This seems to yield the same result:

mg2sisn (alfred) 116 >tcsh -v -c "clusterexpand -pa svib_ht"
clusterexpand -pa svib_ht
cp: overwrite `allsvib_ht.out’? y
terminate called after throwing an instance of ‘std::bad_alloc’
what(): std::bad_alloc
Abort
mg2sisn (alfred) 117 >

6

Ok - can you send me your input files, i.e.

tar -cvf foraxel.tar lat.in */str.out */svib_ht

(I need this to debug.)

7

File attached, generated with:

tar -cvf foraxel.tar lat.in */str.out */svib_ht

8

Sorry, the command actually works fine over here. I need more information, do:

emacs `which clusterexpand`

(or any other text editor instead of emacs)
edit the first 2 lines of the file to read

#!/bin/csh
set verbose=1

then

clusterexpand -pa svib_ht

and send me the output you see.

To save another iteration, can you also send the file generated by

tar -cvf foraxel2.tar *.out *.tmp *.log *eci*
9

Then again, maybe not:

mg2sisn (alfred) 127 >clusterexpand -pa svib_ht
if ( $#argv == 0 || "xx$1" == "xx-h" ) then

set skiperror=""
while ( $#argv != 0 )
set theopt=echo $1 | sed 's/=.*//g'
switch ( theopt ) set nodivideperatom breaksw shift end while ( #argv != 0 )
set theopt=echo $1 | sed 's/=.*//g'
switch ( $theopt )
break

if ( "x$2" != "x" ) then

echo -n "" > ! allstr.out
echo -n "" > ! allstrname.out
echo -n "" > ! all${1}.tmp
echo -n "" > ! allnbatom.out
foreachfile $skiperror $1 pwd > ! allstrname.out
if ( cat allstrname.out | wc -l == 0 ) then
foreachfile $skiperror 1 'cat str.out; echo end; echo ""' > ! allstr.out if ( ?usegce ) then

foreachfile $skiperror $1 "nltoblank < 1 ; echo ''&quot; &gt; ! all{1}.tmp
set nbrep=1
endif

foreachfile $skiperror $1 ‘cat str.out | cellcvrt -pn’ | awk ‘{for (i=1; i<=’$nbrep’; i++) {print $1} }’ > ! allnbatom.out

if ( ?nodivideperatom ) then cp -f all{1}.tmp all${1}.out
cp: overwrite `allsvib_ht.out’? y
else
rm -f all${1}.tmp

if ( $?usegce ) then

corrdump -c -s=allstr.out > ! allcorr.out
terminate called after throwing an instance of ‘std::bad_alloc’
what(): std::bad_alloc
Abort
endif
if ( $?selectcol ) then

lsfit -colin -x=allcorr.out -y=all${1}.out > ! {1}.ecimult if ( ?printcv ) then
endif
cat lat.in | cellcvrt -f | tail -n +7 | wc -l > ! nbinlat.out
getclus | awk ‘BEGIN {getline < "nbinlat.out"; l=$1} {print $3/l}’ > ! clusmult.out
awk 'BEGIN {while (getline < "clusmult.out") {c++; m[c]=$1;} maxc=c; c=0;} {if ($1 != "") {c++; print 1/m[c]} else {c=0; print &quot;&quot;}}' {1}.ecimult > ! ${1}.eci
mg2sisn (alfred) 128 >> lsfit -x=allcorr.out -y=allsvib_ht.out -cv -s=1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
-x=allcorr.out: Command not found.

10

ok, I can see what command fails, but I still need the foraxel2.tar file I asked you to send.