formchk problem
- From: "WANG, YIXUAN "
<WANGYI<<at>>engr.sc.edu>
- Subject: formchk problem
- Date: Mon, 25 Aug 2003 15:57:22 -0400
Dear CCL-ers,
We are trying to convert a check point file of a medium-size system
(>150 atoms, basis functions ~2000)
into a formatted form with formchk. The error message reads
formchk e300.chk>
Read checkpoint file e300.chk
Write formatted file e300.fchk
FChkPn allocation failure: iend,mxcore= 3944196 2999478
Error termination via Lnk1e.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
cannot read in formchk
as I understand it may be due to the default memory of formchk
is not enough, since it really works well for small systems. Whatever
causes it, could somebody have an idea to solve it? Thanks in advance.
Yixuan
Chem. Engineering
Univ. South Carolina