By the way, after such compilation with ifort, the H2O DOS is not changed, and the *.ados and *.stt files appear after mprop calculation. So why the situation is different for Fe and my own example? Very confusing. Any solutions or suggestions?
------------------ 原始邮件 ------------------ <[email protected]> Mon, 10 Dec 2012 01:52:57 +0800 Well, I have tried to modify the arch.make file, making following changes: 1 " FC=/export/mpich1.2.7-intel/bin/mpif90" changed to " FC=~/intel/Compiler/11.1/072/bin/intel64/ifort " 2 "FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI" changed to "FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT" and I have modified the Makefile in the directory of COOP: 1 "DEFS:=$(DEFS) $(DEFS_PREFIX)-UMPI" changed to "DEFS:=$(DEFS) $(DEFS_PREFIX)" 2 "FPPFLAGS:=$(FPPFLAGS) $(DEFS_PREFIX)-UMPI " changed to "FPPFLAGS:=$(FPPFLAGS) $(DEFS_PREFIX)" The warnings disappear. However , I recalculated Fe DOS, and NaN values still exist. And lacking *.ados and *.stt as for my own calculation. ------------------------------------ >Nick Papior Andersen <[email protected]> >Date: Sun, 9 Dec 2012 18:42:59 +0100 As i said, the calculation problem could be related to you compiling it with mpif90 and not ifort. Kind regards Nick 2012/12/9 罗慧娟 < [email protected] > Thank you for your kind answer. So the warning message could be totally neglected? Then how about the DOS problems? Confusing. ------------------ 原始邮件 ------------------ >From:NickPapiorAndersen< [email protected] > >Reply-To: >To:罗慧娟< [email protected] > >Subject:Re:[SIESTA-L]DOSproblemswithmprop >Date:Sun,9Dec201217:26:50+0100 > Try and compile mprop with the regular ifort command. mprop is not parallel and as such should not be compiled with mpif90. Furthermore, the warning messag, is a warning message. It has no relevance to the executable (in this case). Kind regards Nick 2012/12/9 罗慧娟 < [email protected] > Dear all siesta users, I successfully compiled siesta-3.1. Then I tried to compile mprop. Some warning messages appeared during the compilation of mprop, that is, fpp: warning: cannot remove MPI - not a predefined macro. The whole compiling messages are as follows: /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -UMPI /export/home/luohj/siesta-3.1/Util/COOP/../../Src/f2kcli.F90 fpp: warning: cannot remove MPI - not a predefined macro /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 m_getopts.f90 /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -UMPI /export/home/luohj/siesta-3.1/Util/COOP/../../Src/precision.F fpp: warning: cannot remove MPI - not a predefined macro /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 subs.f90 /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 units.f90 /export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 sys_local.f90 /export/mpich1.2.7-intel/bin/mpif90
