The attached hmsec.F for lapwso contains the old and new Scalapack routines.
Add -Dold_scalapack to the parallel compiler options. Please note: There are cases, where the old Scalapack diagonalization fails. On 12/23/2016 03:47 PM, cesar wrote:
Hi, I'm having a problem to get WIEN2k_16 installed. I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC and ELPA will not be included for now). The problem seems related with mpi versions for lapw1 and lapwso : seclr4.o: In function `seclr4_': seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_' seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_' make[1]: *** [lapw1_mpi] Error 1 make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1' make: *** [rp] Error 2 hmsec.o: In function `hmsec_': hmsec.F:(.text+0x332c): undefined reference to `pzheevr_' hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_' make[1]: *** [lapwso_mpi] Error 1 make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso' make: *** [para] Error 2 I'm using the old : openmpi 1.6 and composerxe-2011.2.137. For now, I don't like so much to the idea of updating ... Are there any other way to get the wien2k 16 ? Thanks in advance. César _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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hmsec.F.gz
Description: GNU Zip compressed data
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