N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 1 NERSC Software Roadmap David Skinner, NERSC Division, Berkeley Lab

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 2 Overview AIX 5L – 32/64 bit issues Compiler Upgrades Applications and Libraries

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 3 AIX seaborg : End of July Most changes are in the kernel or systems software User environment is very similar to AIX 4.3 NERSC will continue to use a 32 bit kernel and the default mode for compiled objects will also be 32 bit, until the end of the year. 64 bit MPI, PMAPI, hpmtoolkit will no longer be beta Key point: 32 and 64 bit objects can not be linked (ld nm and ar use the “-X64” flag to specify the bit mode) 64 bit objects compiled under AIX 4.3 will not work under AIX 5L

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 4 AIX 5L (continued) ksh93 /usr/sbin/bindprocessor 1. To see which processors are available: bindprocessor -q e.g. “The available processors are: ” 2. To bind the threads in process to processor 1: bindprocessor Begin/EndCriticalSection() calls See IBM Redbook “AIX 5L Differences Guide” for more information

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 5 Compiler Upgrades: Applied After AIX upgrade IBM XL Fortran7.1.1 Fortran 90/95 OMP ~Fortran 200x OMP 2.0 IBM XL C5.0.2 ISO C 89 OMP ISO C 99 OMP 2.0 IBM XL C ANSI 98 C++ No OMP 6.0 ANSI 98 C++ OMP 1.0

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 6 New xlf features Int2 TYPE I/O intrinsic SIZEOF intrinsic (ala the C sizeof(TYPE) call) Selected Fortran 200x features –IEEE Modules –Allocatable components (define allocatable sotrage in strcuts) –Intent for f90 pointers VAX structure and Union

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 7 New C/C++ Features OMP 1.0 for C++ complex type restrict keyword variable length arrays inline function specifier hex floating constants partial initialization of structs/aggregate using names function like macros with VARARGS Misc. improvements with templates gcc binary compatibility, name mangling (C only) Dropped: LPEX editor, incremental compiler, IBM IOC library

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 8 New Options -qsmallstack for large numbers of threads, less stack overhead -qessl Automatically use essl for f90 intrisics like matmul -qsmp=noopt To debug omp codes. This option skips optimization that may interfere with debugging. Currently –qsmp=omp implies optimization.

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 9 New OpenMP API workshare copyprivate num_threads nestable locks omp_get_wtime, omp_get_wtick arrays in reduction clauses

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 10 New Compiler Bugs (none planned) The compiler bug resolution process ay NERSC bug report  NERSC confirms  reduce to supported SW  make testcase  send to IBM  wait or for efix  install/test Efixes are often installed live, please report regressions quickly, as they can sometimes be undone. Multiple Compiler Version Support: will allow user to choose the feature set (and bug set) most appropriate to their codes.

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 11 Going Away KCC - Will be Intel only in future versions xldb - Unsupported later this Summer

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 12 New gcc/g++ NERSC staff will try to keep these up to date Currently some incompatibilities between libg++ and the AIX linker regarding weak symbols gcc/g77 can use -mpe to create POE executables –This flag provides a “mpgcc” etc.

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 13 AIX Linux Affinity IBM initiative to provide AIX with user environment and features from Linux E.g., zlib, openssh, libungif, libtiff, libpng, rpm, perl suite etc packaged for AIX at IBM compilers will support the following compiler extensions from gcc/g++ to enhance Linux/AIX interoperability. Language Constructs local labels typeof function attributes * support for noreturn, const, weak, and pure * accept and ignore the rest of many platform specific attributes Directives #cpu, #assert, #unassert, #machine, #system, #warning #pragma unroll #pragma pack #pragma weak

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 14 Future Compiler Directions Foccus will be on improving: -qpdf profile directed inlining, instrumentation feedback opt -qipa being continued worked on -qhot and -qipa will do loop level optimization globally

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 15 Applications and Libraries on seaborg Chemistry Qchem NAMD Gaussian NWChem Amber Libraries ESSL PESSL BLAS ScaLAPACK LAPACK FFTW PETSC MASS Aztec PMAPI PAPI NAG (Par)Metis HDF netCDF Tools Totalview Zerofault Vampir VAST KAP Utilities Emacs Vim Ghostscript GNU.tools MySQL Visualization dx AVS IDL VMD xv

N ATIONAL E NERGY R ESEARCH S CIENTIFIC C OMPUTING C ENTER 16 Requesting Software Use “module avail” to see if it’s already available HPC libraries of general use with friendly licenses are preferred Online request forms:

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