Re: NAMD compilation -- compiler issue

From: Dmitry Osolodkin (dmitry_o_at_qsar.chem.msu.ru)
Date: Fri Oct 26 2012 - 03:33:15 CDT

In this case I would strongly prefer Intel compilers.

Dmitry

On 10/25/2012 06:46 PM, Sergey wrote:
> It may be, one should compile with GCC ?
> (one can install GCC in home directory)
>
> Sergey Krupin,
> ISC of RAS, Ivanovo
>
> 25.10.2012, 18:08, "Dmitry Osolodkin" <dmitry_o_at_qsar.chem.msu.ru>:
>> Dear list members,
>>
>> I'm trying to compile NAMD on a cluster with Intel compilers, and I get
>> the following error:
>>
>> Adding file obj/pdbplugin.o...
>> Adding file obj/psfplugin.o...
>> charmc> ----------- Module dependency search ------------
>> charmc> ----------- Module dependency search complete ------------
>> Adding registration for module NeighborLB
>> Adding registration for module HybridLB
>> Adding registration for module RefineLB
>> Adding registration for module GreedyLB
>> charmc: Executing mpicxx -m64 -fPIC -DCMK_GFORTRAN -D__CHARMC__=1
>> -DCMK_OPTIMIZE=1 -Iinc -Isrc -i-static -O2 -ip -fno-rtti -no-vec
>> -fno-stack-protector -c moduleinit5870.C -o moduleinit5870.o
>> g++: unrecognized option '-no-vec'
>> cc1plus: error: unrecognized command line option "-i-static"
>> cc1plus: error: unrecognized command line option "-ip"
>> Fatal Error by charmc in directory /home/dosolodkin/namd/Linux-x86_64-icc
>> Command mpicxx -m64 -fPIC -DCMK_GFORTRAN -D__CHARMC__=1
>> -DCMK_OPTIMIZE=1 -Iinc -Isrc -i-static -O2 -ip -fno-rtti -no-vec
>> -fno-stack-protector -c moduleinit5870.C -o moduleinit5870.o returned
>> error code 1
>> charmc exiting...
>> rm -f moduleinit5870.C moduleinit5870.o
>> make: *** [namd2] Error 1
>>
>> It seems that mpicxx available is GNU:
>>
>> dosolodkin_at_somewhere:~/namd/Linux-x86_64-icc$ mpicxx --version
>> g++ (GCC) 4.4.6 20110731 (Red Hat 4.4.6-3)
>> Copyright (C) 2010 Free Software Foundation, Inc.
>>
>> I have mpiicpc available:
>>
>> dosolodkin_at_somewhere:~/namd/Linux-x86_64-icc$ mpiicpc --version
>> icpc (ICC) 12.1.0 20110811
>> Copyright (C) 1985-2011 Intel Corporation. All rights reserved.
>>
>> It seems that I need to change somewhere in the Makefiles mpicxx to
>> mpiicpc, but I have no idea where should I do it. Also, on my laptop
>> mpicxx --version gives icpc and NAMD compiles smoothly.
>>
>> Could you please help me?
>>
>> Thank you all in advance,
>> Dmitry
>>
>> --
>> Dmitry Osolodkin, PhD
>> Research associate
>> Group of Computational Molecular Design
>> Department of Chemistry
>> Moscow State University
>> Moscow 119991 Russia
>> e-mail: dmitry_o_at_qsar.chem.msu.ru
>> Phone: +7-495-9393557
>> Fax: +7-495-9390290
>

-- 
Dmitry Osolodkin, PhD
Research associate
Group of Computational Molecular Design
Department of Chemistry
Moscow State University
Moscow 119991 Russia
e-mail: dmitry_o_at_qsar.chem.msu.ru
Phone: +7-495-9393557
Fax: +7-495-9390290

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