From owner-nwchem-users@emsl.pnl.gov Fri Jul 9 08:38:31 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i69FcVHQ004180 for ; Fri, 9 Jul 2004 08:38:31 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i69FcU7F004179 for nwchem-users-outgoing; Fri, 9 Jul 2004 08:38:30 -0700 (PDT) Date: Fri, 09 Jul 2004 08:38:28 -0700 From: "Windus, Theresa L" Subject: RE: Inappropriate ioctl error Re: how to resolved this problem? To: yanliangren_2002 , David Pullman Cc: nwchem-user Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-type: text/plain; charset=us-ascii Thread-topic: Inappropriate ioctl error Re: how to resolved this problem? Thread-index: AcRltdoIHkvAEILuQYGfnoRKuf45ZQAFIsQA Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 09 Jul 2004 15:38:30.0504 (UTC) FILETIME=[C91B8680:01C465CA] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id i69FcUHQ004176 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk The Ecce manual is available in a couple of places. One is the home web site (http://ecce.emsl.pnl.gov), look on the right hand side. The other is "help" on the Ecce Gateway (the first toolbar that comes up when you run Ecce). Theresa -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of yanliangren_2002 Sent: Friday, July 09, 2004 6:02 AM To: David Pullman Cc: nwchem-user Subject: Re: Inappropriate ioctl error Re: how to resolved this problem? Ok! I have resolved this problem ! u can try to change the mpich to lam-mpi, this problem should be resolved . but can u tell me where there is the ecce manual ? I couldn`t find the manual in it internet site . David Pullman ??: > Hi, > We're getting the same "Inappropriate ioctl"error that you did. Have > you found a solution? > > We compiled nwchem 4.6 with IFC 8.0 on a small AMD Athlon XP cluster > that operates on the NPACI Rocks version 3.2.0 (which is based on > RedHat Enterprise 3.0). Rocks comes with IFC 8 as well as separate > precompiled versions of MPICH that were compiled with g77 and IFC 8 > compilers. > > We get the inappropriate ioctl error if we use the intel-compiled > mpich, but nwchem seems to run well if we use the gnu-compiled mpich > or if we use a standalone version of nwchem compiled with IFC 8. > > Any help would be greatly appreciated > > Here's the output file for an MP2 geometry optimization of benzene: > > ARMCI configured for 5 cluster nodes. Network protocol is 'TCP/IP > Sockets'. > argument 1 = c6h6_d6h_ccpvdz_mp2_optifc.nw > 0:Segmentation Violation error, status=: 11 > 0:Segmentation Violation error, status=: 11 > Last System Error Message from Task 0:: Inappropriate ioctl for device > [0] MPI Abort by user Aborting program ! > [0] Aborting program! > p0_13630: p4_error: : 11 > Killed by signal 2. > Killed by signal 2. > Killed by signal 2. > Killed by signal 2. > /opt/mpich/intel/bin/mpirun: line 1: 13630 Broken pipe > /home/usr/local/nwchem/bin/nwchem "c6h6_d6h_ccpvdz_mp2_optifc.nw" > -p4pg /home/dpullman/nwchem/PI13453 -p4wd /home/dpullman/nwchem > > > Here's the corresponding input file: > > start > title "Benzene cc-pvdz MP2 geometry optimization" > > scratch_dir /export > permanent_dir /home/dpullman/nwchem > > geometry noautoz units angstroms > > C 0.98300 0.98300 0.00000 > H 1.71000 1.71000 0.00000 > > symmetry d6h > end > basis > C library cc-pvdz > H library cc-pvdz > end > task mp2 optimize > > If we run this many times, we eventually get a different error message > in the output file: > p4_error: latest msg from perror: No space left on device > Killed by signal 2. > /opt/mpich/intel/bin/mpirun: line 1: 29214 Broken pipe > /home/usr/local/nwchem/bin/nwchem "c6h6_d6h_ccpvdz_mp2_optifc.nw" > -p4pg /home/dpullman/nwchem/PI29037 -p4wd /home/dpullman/nwchem > > Here's the script used during compilation: > #!/bin/csh > setenv LARGE_FILES TRUE > setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216 > setenv TCGRSH /usr/bin/ssh > setenv NWCHEM_TOP /export/usr/local/nwchem-4.6 > setenv NWCHEM_TARGET LINUX > setenv USE_MPI "y" > setenv MPI_LOC /opt/mpich/intel > setenv MPI_LIB $MPI_LOC/lib > setenv MPI_INCLUDE $MPI_LOC/include > setenv LIBMPI "-lmpich -lpmpich" > > Then to compile, we run: > make FC=ifc CC=icc nwchem_config NWCHEM_MODULES=all > and > make FC=ifc CC=icc >& makewithifc8.log > > At 04:22 PM 6/26/2004 +0800, yanliangren_2002 wrote: > >> Hi every body: >> I have compiled the nwchem4.6 by IFC 8.0 , My OS is Xeon 2 cpu and RH >> 9.0, but there are some problem while I do calculation , the error >> message is following: 0:Segmentation Violation error, status=: 11 >> Last System Error Message from Task 0:: Inappropriate ioctl for device >> [0] MPI Abort by user Aborting program ! >> [0] Aborting program! >> my compiled env sets is: >> #!/bin/csh >> setenv USE_MPI y >> setenv MPI_LOC /usr/local/mpich-1.2.5-intel >> setenv MPI_LIB $MPI_LOC/ch_p4/lib >> setenv MPI_INCLUDE $MPI_LOC/ch_p4/include >> setenv LIBMPI "-lmpich -lpmpich" >> setenv NWCHEM_TOP "/home/ren/nwchem4.6/nwchem-4.6" >> setenv NWCHEM_TARGET LINUX >> setenv NWCHEM_MODULES all >> setenv TARGET LINUX >> setenv LARGE_FILES TRUE >> setenv CC icc >> setenv FC ifc >> setenv DIAG PAR >> what is means to this error message ? How can I do? Thank u very much! >