compile NAMD 2.7b1 on Intel Xeon(R) infiniband cluster

From: 海清 梁 (haiqing1893_at_yahoo.com.cn)
Date: Sat Apr 25 2009 - 01:44:24 CDT

I am trying to compile NAMD 2.7b1 on 32node 8ppn  Intel(R) Xeon(R) infiniband cluster using  MPI.
 
build  charm:
./build charm++ mpi-linux-x86_64  --basedir /usr/mpi/intel/mvapich-1.0.0/ -O --DCMK_OPTIMIZE
./config Linux-x86_64-icc --charm-arch mpi-linux-x86_64
 
cd Linux-x86_64-icc
make  :
.............
icpc -I.rootdir/charm-6.1/mpi-linux-x86_64/include -DCMK_OPTIMIZE=1 -Isrc -Iinc 
 -Iplugins/include -DSTATIC_PLUGIN -I/home/haiqing/NAMD_2.7b1_Source/tcl/linux-x86_64/include -DNAMD_TCL
-I/home/haiqing/NAMD_2.7b1_Source/fftw/linux-x86_64/include -DNAMD_FFTW  
 -DNAMD_VERSION=\"2.7b1\" -DNAMD_PLATFORM=\"Linux-x86_64\"  -DREMOVE_PROXYRESULTMSG_EXTRACOPY 
 -O3 -fno-alias -ip -fno-rtti -o obj/ComputeNonbondedStd.o -c src/ComputeNonbondedStd.C
src/ResizeArrayRaw.h(63): error: identifier "CmiMemcpy" is undefined
        CmiMemcpy((void *)tmpa, (void *)array, sizeof(Elem)*arraySize);
        ^
          detected during:
            instantiation of "void ResizeArrayRaw<Elem>::resize(int) [with Elem=plint={unsigned short}]" at line 87 of "src/ResizeArray.h"
            instantiation of "void ResizeArray<Elem>::resize(int) [with Elem=plint={unsigned short}]" at line 452 of "src/ComputeNonbondedBase.h"
compilation aborted for src/ComputeNonbondedStd.C (code 2)
make: *** [obj/ComputeNonbondedStd.o] Error 2

I also try the g++ compile,and the make process stop when it come to the  ComputeNonbondedStd.C as follows:
 
g++ -I.rootdir/charm-6.1/mpi-linux-x86_64/include -DCMK_OPTIMIZE=1 -Isrc -Iinc   -Iplugins/include -DSTATIC_PLUGIN
-I/home/haiqing/NAMD_2.7b1_Source/tcl/linux-x86_64/include -DNAMD_TCL
-I/home/haiqing/NAMD_2.7b1_Source/fftw/linux-x86_64/include -DNAMD_FFTW  
 -DNAMD_VERSION=\"2.7b1\" -DNAMD_PLATFORM=\"Linux-x86_64\"  -DREMOVE_PROXYRESULTMSG_EXTRACOPY 
 -O3 -m64 -fexpensive-optimizations -ffast-math   -o obj/ComputeNonbondedStd.o -c src/ComputeNonbondedStd.C
src/ResizeArrayRaw.h: In member function 'void ResizeArrayRaw<Elem>::resizeRaw(int)':
src/ResizeArrayRaw.h:63: error: there are no arguments to 'CmiMemcpy' that depend on a template parameter,
so a declaration of 'CmiMemcpy' must be available
 
cat /proc/cpuinfo
processor       : 0 to 7
vendor_id       : GenuineIntel
cpu family      : 6
model           : 23
model name      : Intel(R) Xeon(R) CPU           E5420  @ 2.50GHz
stepping        : 6
cpu MHz         : 2493.754
cache size      : 6144 KB
physical id     : 1
siblings        : 4
core id         : 3
cpu cores       : 4
fpu             : yes
fpu_exception   : yes
cpuid level     : 10
wp              : yes
flags           : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm syscall nx lm constant_tsc pni monitor ds_cpl vmx est tm2 cx16 xtpr lahf_lm
bogomips        : 4987.51
clflush size    : 64
cache_alignment : 64
address sizes   : 38 bits physical, 48 bits virtual
power management:
 
icc -v :
Version 10.1
g++ -v :
Using built-in specs.
Target: x86_64-redhat-linux
Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-libgcj-multifile --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --enable-plugin --with-java-home=/usr/lib/jvm/java-1.4.2-gcj-1.4.2.0/jre --with-cpu=generic --host=x86_64-redhat-linux
Thread model: posix
gcc version 4.1.2 20070626 (Red Hat 4.1.2-14) 
Any help is welcome
  thanks . ___________________________________________________________ 好玩贺卡等你发,邮箱贺卡全新上线! http://card.mail.cn.yahoo.com/

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