I know this bug and I believe it has been cured in the version that is on the web -- please download just pairhess from the web page (I am currently on travel so cannot do this simply).
2009/12/8 Oleg Rubel <rubelo at tbh.net>: > Dear Wien2k Users and Developers, > > I attempt to model a cleaved surface of trigonal selenium terminated by Li > atoms using WIEN2k_09.2 (Release 29/9/2009). In the calculation I would like > to constrain the position of Se-atoms and let Li-atoms to relax free. I > prepared my case.inM accordingly (atom 1 - Li, atoms 2-8 - Se): > > ? ?[oleg at feynman t-Se]$ cat t-Se.inM > ? ?PORT 2.00 0.35 ? ? ?# PORT/NEWT; ?tolf, Initial Trust Radius > ? ?1.0 1.0 1.0 1.0 ? #Atom ? ?1 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?2 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?3 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?4 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?5 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?6 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?7 Generated by pairhess > ? ?0.0 0.0 0.0 1.0 ? #Atom ? ?8 Generated by pairhess > > Then I run pairhess and get segmentation fault (the error file does not > contain any useful information.) > > ? ?[oleg at feynman t-Se]$ x pairhess > ? ? case.inM present and used for constrains > ? ?forrtl: severe (174): SIGSEGV, segmentation fault occurred > ? ?Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source > ? ?pairhess ? ? ? ? ? 0000000000413299 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > ? ?pairhess ? ? ? ? ? 0000000000409A9C ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > ? ?libc.so.6 ? ? ? ? ?0000003F9161D8B4 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > ? ?pairhess ? ? ? ? ? 00000000004099A9 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown > ? ?0.096u 0.177s 0:00.91 28.5% ? ? 0+0k 0+0io 4pf+0w > ? ?error: command ? /home/oleg/WIEN2k_09.2.mkl_10_IB_MVAPICH2/pairhess > pairhess.def ? failed > > Then I tried an older version of WIEN2k_08.3 (Release 18/9/2008), and it works > > ? ?[oleg at feynman t-Se]$ x pairhess > ? ? PORT ? ? ? ? ? 0 > ? ? case.inM present and used for constrains > ? ? Max min of Eigenvalues ? ?1.41645881505472 ? ? ? ?1.58354118615782 > ? ? Max min of I-H Eigen ? ?-0.583541186157820 ? ? ?-0.416458815054722 > ? ? Free elements condition number ? ?1.11795780570241 > ? ? Condition number ?0.15835D+01 for ? ? 3 variables; Cond/sqrt(N)= > 0.91426D+00 > ? ? Check .minpair, the estimate, and output in > ? ? > /home/oleg/PROJECTS/TRIGONAL-Se.DEF-POTENTIAL/WIEN2K/t-Se.SURFACE-UNSTRAINED/t- > ? ? S > ? ? PairHess END > ? ?0.001u 0.003s 0:00.10 0.0% ? ? ?0+0k 0+0io 4pf+0w > > I should mention that without constrains pairhess of WIEN2k_09.2 (Release > 29/9/2009) runs error-free. I know that pairhess has recently undergone some > major changes. Could it be that a bug was introduced? I enclose my > case.struct and case.inM just in case of anyone would like to reproduce the > error. > > Thank you very much in advance. > > Oleg Rubel > > -- > Oleg Rubel, PhD > Scientist > Thunder Bay Regional Research Institute > 290 Munro St > Thunder Bay, ON > P7A ?7T1, Canada > Phone: +1-807-7663350 > Fax: +1-807-3441948 > E-mail: rubelo at tbh.net > Homepage: http://www.tbrri.com/~orubel/ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
