Hi, Andreas,
Thank you for your reply.
The file config.h generated by configure command is OK. But in the manual of IMKL 10, Intel suggests using mkl_intel_lp64, mkl_intel_thread and mkl_core, instead of the legacy way. I have contacted Intel, and they told me to link the libraries in the following way. And it works for me. It seems to be a bug of IMKL instead of Amber9.
LOADLIB= -lmpi /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_intel_lp64.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_intel_thread.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_core.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_intel_thread.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_core.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_intel_thread.a /disk1/chem/intel/mkl/10.0.1.014/lib/64/libmkl_core.a -liomp5 -ldl
Best regards,
Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry of MOE
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2007-12-07
======= 2007-12-06 23:55:12 Andreas Svrcek-Seiler wrote=======
>Hi,
>> I am trying to compile amber9 in our SGI Altix 4700 using Intel Fortran 10.1.008 and IMKL 10.0.1.014. As suggested by Intel, I used libmkl_intel_lp64.a, libmkl_intel_thread.a
>> and libmkl_core.a, instead of the legacy libmkl_lapack.a and
>> libmkl_ipf.a.
>> It failed when linking the libraries. The config file and make.log are
>attached.
>> I have no idea whether this error is due to any bugs in Amber or IMKL.
>> Can anyone help me?
>...I try to:
>entering
>./configure sgi_altix
>on a linux(!) em64t machine with ifort (and changing the lib-paths in config.h)
>"make" runs through and sander is linked as follows:
><...> ../lib/nxtsec.o ../lib/sys.a
>/scr/orgon/svrci/ICC90/intel/mkl/10.0.011/lib/em64t/libmkl_lapack.a
>/scr/orgon/svrci/ICC90/intel/mkl/10.0.011/lib/em64t/libmkl_ipf.a
>-L/scr/orgon/svrci/ICC90/intel/mkl/10.0.011/lib/em64t -lguide -lpthread -ldl
>
>...so why try other libraries? There's definitely no bug.
>I guess you've either missed at least one library or
>link them in the wrong order (order can matter here).
>
>good luck
>Andreas
= = = = = = = = = = = = = = = = = = = =
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Received on Sun Dec 09 2007 - 06:07:34 PST
