AMBER Archive (2007)

Subject: Re: Re: AMBER: compilation error in SGI Altix 4700 with Intel Fortran10.1.008 and IMKL 10.0.1.014

From: Ye Mei (ymei_at_itcc.nju.edu.cn)
Date: Thu Dec 06 2007 - 21:23:11 CST

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_at_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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