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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear all:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I encounter the following problem while compiling molpro 2010.1 PL20 with openmpi and ga-5-0-2 in our Linux Cluster.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>OS</span><span style='font-family:ËÎÌå'>£º</span><span lang=EN-US> SLES 10 SP3 x86_64<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>`uname ¨Ca`: Linux cn001 2.6.16.60-0.54.5-smp #1 SMP Fri Sep 4 01:28:03 UTC 2009 x86_64 x86_64 x86_64 GNU/Linux<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Openmpi was compiled with icc and ifort, and I have compiled some other problem such as nwchem, CPMD etc with it, all of those work fine.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>First I source the intel compiler and openmpi env using the following command:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>source /hptc_cluster3/application/env/intel10_openmpi1.4.rc<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>The configure parameters for ga:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>mkdir bld && cd bld <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US> ../configure --prefix=`pwd` --with-scalapack=no --enable-f77 F77=ifort CC=icc CXX=icpc --with-mpi="/hptc_cluster3/application/mpi/openmpi/1.4.1/icc_ifort/lib -I/hptc_cluster3/application/mpi/openmpi/1.4.1/icc_ifort/include" --with-openib 2>&1 | tee configure.log<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>make ¨Cj 8 2>&1 | tee make.log<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>make install<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>The configure parameters for molpro 2010.1:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>./configure -icc -ifort -mpp -mppbase /hptc_cluster3/software/chem/molpro_2010.1/build_openmpi/ga-5-0-2/bld -openmpi -nohdf5 -var LIBS="-libverbs"<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>The compilation was done successfully without problem. When I run molpro within one node with 8 cpu cores, the jobs can be done successfully without any problem. However, when I run molpro within two nodes with 16 cpus, although the jobs can also be done and the result is also correct, it print the following information to stdout (I submit jobs with LSF, and the following is written to stdout, not stderr):<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>0:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:0 hostname:cn040 pid:8271):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>13:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:13 hostname:cn043 pid:21877):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>0:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:0 hostname:cn040 pid:8287):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>0:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:0 hostname:cn040 pid:8286):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>0:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:0 hostname:cn040 pid:8288):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>13:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:13 hostname:cn043 pid:21898):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>13:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:13 hostname:cn043 pid:21897):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>13:Segmentation Violation error, status=: 11<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(rank:13 hostname:cn043 pid:21899):ARMCI DASSERT fail. ../../armci/src/signaltrap.c:SigSegvHandler():312 cond:0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Anybody know how to resolve this prolem? Thanks.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>==============================================<br>Panwang Zhou <br>State Key Laboratory of Molecular Reaction Dynamics<br>Dalian Institute of Chemical Physics<br>Chinese Academy of Sciences.<br>Tel: 0411-84379195 Fax: 0411-84675584<br>===============================================<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>