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Editorial

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PRACE: Results of the 7th Regular Call

PRACE Projects meet in Varna

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Interview with Prof. Dr.-Ing. Dr. h.c. Dr. h.c. Michael M. Resch

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Prof. Michael M. Resch is the Chairman of the Board of Directors of GCS since May 2013. He was a cofounder of GCS. Prof. Resch is currently the director of the High Performance Computing Center Stuttgart (HLRS), the director of the Information Service Center (IZUS) of the University of Stuttgart and the director of the Institute for High Performance Computing (IHR) of the University of Stuttgart.

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References[1] Bigiel, F., Leroy, A., Walter, F., Brinks, E., de Blok, W. J. G., Madore, B., Thornley, M. D. � ���� �"+ ���� �����

[2] Brown, P. N., Byrne, G. D., Hindmarsh, A. C.� ���� �4*".�+��4DJ��4UBU��$PNQVU� ��� ��� ����

[3] Chabrier, G.�� ���� �"Q+ ���� ����

[4] Clark, P. C., Glover, S. C. O., Klessen, R. S. � ���� �./3"4 ���� ����

[5] Evans, II, N. J. and et al. � ���� �"Q+4 ���� ����

[6] Fryxell, B., et al. � ���� �"Q+4 ���� ����

[7] Glover, S. C. O., Mac Low, M.-M. � ���� �./3"4 ���� ����

[8] Górski, K. M., Hivon, E. � ���� �"TUSPQIZTJDT�4PVSDF�$PEF�-JCSBSZ ��� ����

[9] Mac Low, M.-M., Klessen, R. S. � ���� �3FWJFXT�PG�.PEFSO�1IZTJDT ��� ����

[10] Marinacci, F., Fraternali, F., Nipoti, C., Binney, J., Ciotti, L., Londrillo, P.� ���� �./3"4 ���� �����

[11] Moster, B. P., Somerville, R. S., Maulbetsch, C., van den Bosch, F. C., Macciò, A. V., Naab, T., Oser, L. � ���� �"Q+ ���� ����

[12] Newman, S. F., et al. � ����B �"Q+ ���� ����

[13] Tacconi, L., et al. � ���� �"Q+ ���� ���

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References[1] Springel, V.� ���� �./3"4 ���� ����������

[2] Springel, V., Yoshida, N., White, S.D.M.� ���� �/FX�"TUSPOPNZ �� �������

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References[1] Kane, C.L., Mele, E.J. � 1IZT��3FW��-FUU���� ������� �����

[2] König, M., Wiedmann, S., Brüne, C., Roth, A., Buhmann, H., Molenkamp, L.W., Qi, X.-L., Zhang, S.-C.� 4DJFODF���� ���� �����

[3] Meng, Z.Y., Lang, T.C., Wessel, S., Assaad, F.F., Muramatsu, A. � /BUVSF���� ���� ������

[4] Sorella, S., Otsuka, Y., Yunoki, S. � 4DJ��3FQ��� ���� �����

[5] Assaad, F.F., Herbut, I.F. � 1IZT��3FW��9�� ������� ������

[6] Hohenadler, M., Assaad, F.F. � +��1IZT���$POEFOT��.BUUFS��� ������� ��� ����

[7] Uehlinger, T., Jotzu, G., Messer, M., Greif, D., Hofstetter, W., Bissbort, U., Esslinger, T. � BS9JW����������

[8] Assaad, F.F., Evertz, H.G. � $PNQVUBUJPOBM�.BOZ�1BSUJDMF�1IZTJDT ��� -FDUVSF�/PUFT�JO�1IZTJDT �7PM����� �FEJUFE��� CZ�)��'FITLF �3��4DIOFJEFS �BOE�"��8FJ¶F��� 4QSJOHFS�7FSMBH �#FSMJO ������QQ�����p����

[9] Assaad, F.F. � 1IZT��3FW��-FUU���� ���������

[10] Hohenadler, M., Lang, T.C., Assaad, F.F.� 1IZT��3FW��-FUU����� ������������

[11] Hohenadler, M., Meng, Z. Y., Lang, T. C., Wessel, S., Muramatsu, A., Assaad, F. F. � 1IZT��3FW��#��� ������� ������

[12] Berg, E., Metlitski, M.A., Sachdev, S. � 4DJFODF���� ����� �����

[13] Rachel, S., Le Hur, K. � 1IZT��3FW��#��� ������� �����

[14] Assaad, F.F., Bercx, M., Hohenadler, M.� 1IZT��3FW��9�� ������� ������

[15] Herbut, I.F. � 1IZT��3FW��-FUU���� ������� �����

[16] Herbut, I.F., JuriĀiþ V., Vafek, O. � 1IZT��3FW��#��� ������� �����

[17] Yang, H.-Y., Albuquerque, A.F., Capponi, S., Läuchli, A.M., Schmidt, K.P. � /FX�+PVSOBM�PG�1IZTJDT��� ������� �����

[18] Chang, C.-C., Scalettar, R.T. � 1IZT��3FW��-FUU����� ������� �����

[19] Clark, B.K. � BS9JW����������

[20] Sorella, S., Tosatti, E. � &VSPQIZT��-FUU���� ���� �����

[21] Paiva, T., Scalettar, R.T., Zheng, W., Singh, R.R.P., Oitmaa, J. � 1IZT��3FW��#��� ������� ������

[22] Qi, X.-L., Zhang, S.-C. � 1IZT��3FW��-FUU����� ������� �����

[23] Ran, Y., Vishwanath, A., Lee, D.-H. � 1IZT��3FW��-FUU����� ������� �����

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References[1] Dietrich, W.E., Kirchner, J.W., Ikeda, H., Iseya, F. � 4FEJNFOU�TVQQMZ�BOE�UIF�EFWFMPQNFOU�PG��� UIF�DPBSTF�TVSGBDF�MBZFS�JO�HSBWFM�CFEEFE��� SJWFST��/BUVSF ��������� �������� �����

[2] Shvidchenko, A.B., Pender, G.� .BDSPUVSCVMFOU�TUSVDUVSF�PG�PQFO�DIBOOFM��� GMPX�PWFS�HSBWFM�CFET��8BUFS�3FTPVS���� 3FT� ���������p��� �����

[3] Kempe, T., Fröhlich, J., � "O�JNQSPWFE�JNNFSTFE�CPVOEBSZ�NFUIPE��� XJUI�EJSFDU�GPSDJOH�GPS�UIF�TJNVMBUJPO�PG��� QBSUJDMF�MBEFO�GMPXT��+��$PNQVU���� 1IZT����� ���������� �����

[4] Kempe, T., Fröhlich, J., � $PMMJTJPO�NPEFMJOH�GPS�UIF�JOUFSGBDF�SFTPMWFE��� TJNVMBUJPO�PG�TQIFSJDBM�QBSUJDMFT�JO�WJTDPVT��� GMVJET��+��'MVJE�.FDI����� ����p��� �����

[5] Vowinckel, B., Kempe, T., Fröhlich, J., � 1BSUJDMF�SFTPMWJOH�TJNVMBUJPOT�PG�CFE�MPBE��� TFEJNFOU�USBOTQPSU��1BQFS�����BU��UI�*$.' ��� +FKV �,PSFB ������FMFDUSPOJDBM�WFSTJPO�POMZ

[6] Shields, A.� "OXFOEVOH�EFS��IOMJDILFJUTNFDIBOJL�VOE��� EFS�5VSCVMFO[GPSTDIVOH�BVG�EJF�(FTDIJFCF��� CFXFHVOH��1I�%��UIFTJT �.JUUFJMVOHFO�EFS��� 1SFV¶JTDIFO�7FSTVDITBOTUBMU�GÓS�8BTTFS��� CBV�VOE�4DIJGGCBV �#FSMJO �����

[7] Yalin, M.S., Ferreira da Silva, A.M., � 'MVWJBM�1SPDFTTFT��*")3�"*3) �.POPHSBQI ��� ����

[8] Vowinckel, B., Kempe, T., Fröhlich, J., Nikora, V.I. � %JSFDU�OVNFSJDBM�TJNVMBUJPO�PG�CFE�MPBE��� USBOTQPSU�GP�GJOJUF�TJ[F�TQIFSJDBM�QBSUJDMFT�JO��� B�UVSCVMFOU�DIBOOFM�GMPX��5P�BQQFBS�JO�QSP��� DFFEJOHT�PG�%-&4�� �%SFTEFO �(FSNBOZ ��� ����

[9] Vowinckel, B., Kempe, T., Fröhlich, J.� 1IBTF�SFTPMWJOH�TJNVMBUJPOT�PG�CFE�MPBE��� USBOTQPSU��*O�5)&4*4������TZNQPTJVN ��� $IBUPV �'SBODF �����

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How to fit the Local Universe into a Supercomputer?

ApplicationsApplications

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References[1] Heß, S., Kitaura, F.-S., Gottlöber, S. � 4JNVMBUJOH�4USVDUVSF�'PSNBUJPO�PG�UIF�-PDBM��� 6OJWFSTF �"S9JW����������

[2] Kitaura, F.-S. � 5IF�JOJUJBM�DPOEJUJPOT�PG�UIF�6OJWFSTF�GSPN��� DPOTUSBJOFE�TJNVMBUJPOT "S9JW����������

[3] Kitaura, F.-S., Heß, S. � $PTNPMPHJDBM�4USVDUVSF�'PSNBUJPO�XJUI��� "VHNFOUFE�-BHSBOHJBO�1FSUVSCBUJPO�5IFPSZ ��� "S9JW����������

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A scalable hybrid DFT/PMM-MD Approach for accurately simu- lating Biomolecules on SuperMUC

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References[1] Senn, H.M., Thiel, W. � "OHFX��$IFN� �*OU��&E���� ����� �����

[2] Schwörer, M., Breitenfeld, B., Tröster, P., Bauer, S., Lorenzen, K., Tavan, P., Mathias, G. � +��$IFN��1IZT����� ������� �����

[3] Lorenzen, K., Schwörer, M., Tröster, P., Mates, S., Tavan, P.� +��$IFN��5IFPSZ�$PNQVU��� ����� �����

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[5] Mathias, G., Baer, M.D.� +��$IFN��5IFPSZ�$PNQVU��� ����� �����

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References[1] Holzäpfel, F., Steen, M. � "JSDSBGU�8BLF�7PSUFY�&WPMVUJPO�JO�(SPVOE��� 1SPYJNJUZ��"OBMZTJT�BOE�1BSBNFUFSJ[BUJPO ��� "*""�+PVSOBM ��� �����

[2] Holzäpfel, F., Gerz, T., Frech, M., Tafferner, A., Köpp, F., Smalikho, I., Rahm, S., Hahn, K.-U., Schwarz, C. � 5IF�8BLF�7PSUFY�1SFEJDUJPO�BOE�.POJUPSJOH��� 4ZTUFN�847#4�p�1BSU�*��%FTJHO �"JS�5SBGGJD��� $POUSPM�2VBSUFSMZ ��� �����

[3] Misaka, T., Holzäpfel, F., Gerz, T. � 8BLF�&WPMVUJPO�PG�)JHI�-JGU�$POGJHVSBUJPO��� GSPN�3PMM�6Q�UP�7PSUFY�%FDBZ �"*""�1BQFS��� ��������� �����

[4] Stephan, A., Holzäpfel, F., Misaka, T. � "JSDSBGU�8BLF�7PSUFY�%FDBZ�JO�(SPVOE��� 1SPYJNJUZ���1IZTJDBM�.FDIBOJTNT�BOE��� "SUJGJDJBM�&OIBODFNFOU �+PVSOBM�PG�"JSDSBGU ��� %0*�����������$������ ������

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Summary5IF�'&1"�QSPKFDU�CVJMET�VQPO�UIF�5*.B$4��BOE�*4"3�QSPKFDUT �BOE�EFWFMPQT�BO�JOUFHSBUFE�NPOJUPSJOH�UPPM�BOE�B�OFX�QFSGPSNBODF�QSPDFTT�FOHJOFFSJOH��5IF�1FS4ZTU �"HHNPO �BOE�-*,8*%�UPPM�XJMM�CF�JOUFHSBUFE�JOUP�UIF�GSPOUFOE �UIF�NJEEMFXBSF �BOE�UIF�CBDLFOE�SFTQFD�UJWFMZ�JO�UIJT�OFX�JOUFHSBUFE�NPOJUPSJOH�UPPM��5IF�DPNCJOBUJPO�PG�UIF�TVDDFT��TGVM�GFBUVSFT�PG�UIF�UISFF�NPOJUPSJOH�UPPMT�JOUP�B�TJOHMF�JOUFHSBUFE�TPGUXBSF�BQQMJDBUJPO�XJMM�FOTVSF�UIF�DPOUJOVJUZ��PG�UIF�QSFWJPVT�XPSL�EPOF��'JOBMMZ �UIF�QFSGPSNBODF�QSPDFTT�FOHJOFFSJOH�XJMM�FTUBCMJTI�UIF�QSPDFTT�GMPX�GPS�PQUJNJ[JOH��BQQMJDBUJPOT�BOE�XJMM�CF�TVQQPSUFE�CZ�UIF�JOUFHSBUFE�NPOJUPSJOH�UPPM�

References[1] 5PQ�����IUUQ���XXX�UPQ����PSH

[2] (SFFO�����IUUQ���XXX�HSFFO����PSH

[3] Focht, E., Jeutter, A. � "HH.PO��4DBMBCMF�)JFSBSDIJDBM�$MVTUFS��� .POJUPSJOH �1SPDFFEJOHT�PG�UIF�+PJOU��� 8PSLTIPQ�PO�)JHI�1FSGPSNBODF�$PNQVUJOH��� PO�7FDUPS�4ZTUFNT �����

[4] Guillen, C., Hesse, W., Brehm, M. � "�TDBMBCMF�.POJUPSJOH�5PPM�VTJOH�1FSGPSNBODF��� 1SPQFSUJFT �JOTJEF�+PVSOBM �7PM��� �/P��� �� ����

[5] /BHJPT��IUUQ���XXX�OBHJPT�PSH

[6] Treibig, J., Hager, G., Wellein, G. � -*,8*%��-JHIUXFJHIU�1FSGPSNBODF�5PPMT ��� 1SPDFFEJOHT�PG�BO�*OUFSOBUJPOBM�$POGFSFODF��� PO�$PNQFUFODF�JO�)JHI�1FSGPSNBODF��� $PNQVUJOH �����

[7] 1"1*��IUUQ���JDM�DT�VUL�FEV�QBQJ�

[8] )1$5PMM,JU��IUUQ���IQDUPPMLJU�PSH�

[9] 1FSJTDPQF�1SPKFDU���� IUUQ���XXX�MSS�JO�UVN�EF�_QFSJTDPQ�

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SIMOPEK – Simulation and Optimization of Data Center

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External Influences/ConstraintsData Center: Reduce Total Cost of Ownership

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SIMOPEK Advanced Absorp!on Cooling System Scheduler

FEPA Performance, Energy Modeling & Op!miza!on

Hardware Management

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System Management

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References[1] Calotoiu, A., Hoefler, T., Poke, M., Wolf, F. � 6TJOH�"VUPNBUFE�1FSGPSNBODF�.PEFMJOH�UP��� 'JOE�4DBMBCJMJUZ�#VHT�JO�$PNQMFY�$PEFT ��� 1SPDFFEJOHT�PG�UIF�*OUFSOBUJPOBM�$POGFSFODF��� GPS�)JHI�1FSGPSNBODF�$PNQVUJOH �/FUXPSLJOH ��� 4UPSBHF �BOE�"OBMZTJT�4$����� �%FOWFS ��� 64" �����

[2] Geimer, M., Wolf, F., Wylie, B.J.N., Ábrahám, E., Becker, D., Mohr, B. � 5IF�4DBMBTDB�QFSGPSNBODF�UPPMTFU��� BSDIJUFDUVSF �$PODVSSFODZ�BOE�$PNQVUBUJPO ��� 1SBDUJDF�BOE�&YQFSJFODF ��������p��� ��� "QSJM�����

[3] an Mey, D., Biersdorff, S., Bischof, C., Diethelm, K., Eschweiler, D., Gerndt, M., Knüpfer, A., Lorenz, D., Malony, A.D., Nagel, W.E., Oleynik, Y., Rössel, C., Saviankou, P., Schmidl, D., Shende, S.S., Wagner, M., Wesarg, B., Wolf, F. � 4DPSF�1��"�6OJGJFE�1FSGPSNBODF�.FBTVSF��� NFOU�4ZTUFN�GPS�1FUBTDBMF�"QQMJDBUJPOT ��� 1SPDFFEJOHT�PG�UIF�$J)1$��$PNQFUFODF�JO��� )JHI�1FSGPSNBODF�$PNQVUJOH �)1$�4UBUVT��� ,POGFSFO[�EFS�(BV¶�"MMJBO[�F�7� �4DIXFU[JOHFO ��� (FSNBOZ �+VOF����� �QBHFT���p����� (BV¶�"MMJBO[ �4QSJOHFS �����

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(4) Hess, B., Kutzner, C., van der Spoel, D., Lindahl, E.� (30."$4����"MHPSJUINT�GPS�)JHIMZ�&GGJDJFOU ��� -PBE�#BMBODFE �BOE�4DBMBCMF�.PMFDVMBS��� 4JNVMBUJPO��+��$IFN��5IFPSZ�$PNQVU���� � �������� �����

(5) Ullmann, R.T., Ullmann, G.M. � (.$5��"�.POUF�$BSMP�4JNVMBUJPO�1BDLBHF��� GPS�.BDSPNPMFDVMBS�3FDFQUPST� ���� +��$PNQVU��$IFN���� �������� �����

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(2) Dachsel, H. � "O�&SSPS�DPOUSPMMFE�'BTU�.VMUJQPMF�.FUIPE ��� +��$IFN��1IZT�������������� �����

(3) Donnini, S., Tegeler, F., Groenhof, G., Grubmüller, H. � $POTUBOU�Q)�.PMFDVMBS�%ZOBNJDT�JO�&YQMJDJU��� 4PMWFOU�XJUI�ɉ�%ZOBNJDT��+��$IFN��5IFPSZ��� $PNQVU��� ���������� �����

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[5] an Mey, D., Biersdorff, S., Bischof, C., Diethelm, K., Eschweiler, D., Gerndt, M., Knüpfer, A., Lorenz, D., Malony, A.D., Nagel, W.E., Oleynik, Y., Rössel, C., Saviankou, P., Schmidl, D., Shende, S.S., Wagner, M., Wesarg, B., Wolf, F. � 4DPSF�1��"�6OJGJFE�1FSGPSNBODF��� .FBTVSFNFOU�4ZTUFN�GPS�1FUBTDBMF��� "QQMJDBUJPOT��$PNQFUFODF�JO�)JHI�1FSGPSNBODF��� $PNQVUJOH������$J)1$ �QQ����p������ (BV¶�"MMJBO[ �4QSJOHFS �����

[6] Servat, H., Llort, G., Giménez, J., Labarta, J. � %FUBJMFE�QFSGPSNBODF�BOBMZTJT�VTJOH�DPBSTF��� HSBJO�TBNQMJOH �&VSP�1BS��������1BSBMMFM��� 1SPDFTTJOH�8PSLTIPQT �%FMGU ��� 5IF�/FUIFSMBOET �"VHVTU����� ��� -/$4����� �QQ�����p�����4QSJOHFS �����

[7] 5�1MBUGPSNT �.PTDPX �3VTTJB �$MVTUSY�)1$��� 4PGUXBSF��IUUQ���XXX�U�QMBUGPSNT�DPN��� QSPEVDUT�TPGUXBSF�DMVTUSYQSPEVDUGBNJMZ�IUNM ��� MBTU�BDDFTTFE�4FQUFNCFS�����

[8] Adinets, A.V., Bryzgalov, P.A., Vad, V., Voevodin, V., Zhumatiy, S.A., Nikitenko, D.A. � "CPVU�POF�BQQSPBDI�UP�NPOJUPSJOH �BOBMZTJT�� BOE�WJTVBMJ[BUJPO�PG�KPCT�PO�DMVTUFS�TZTUFN��� JO�3VTTJBO �/VNFSJDBM�.FUIPET�BOE��� 1SPHSBNNJOH ����� �7PM���� �QQ����p��

[9] Mohr, B., Voevodin, V., Giménez, J., Hagersten, E., Knüpfer, A., Nikitenko, D.A., Nilsson, M., Servat, H., Shah, A., Winkler, F., Wolf, F., Zhujov, I. � 5IF�)014"�8PSLGMPX�BOE�5PPMT �1SPDFFEJOHT��� PG�UIF��UI�*OUFSOBUJPOBM�1BSBMMFM�5PPMT��� 8PSLTIPQ �4UVUUHBSU �4FQUFNCFS����� ��� 4QSJOHFS �UP�BQQFBS

[10] +ÓMJDI�4VQFSDPNQVUJOH�$FOUSF �+ÓMJDI ��� (FSNBOZ �6/*5&�6/JGPSN�*OUFHSBUFE�5PPM��� &OWJSPONFOU� IUUQ���BQQT�G[�KVFMJDI�EF��� VOJUF� �MBTU�BDDFTTFE�4FQUFNCFS�����

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References[1] Labarta, J., Girona, S., Pillet, V., Cortes, T., Gregoris, L. � %J1��"�QBSBMMFM�QSPHSBN�EFWFMPQNFOU��� FOWJSPONFOU �1SPDFFEJOHT�PG�UIF��OE��� *OUFSOBUJPOBM�&VSP��1BS�$POGFSFODF �-ZPO ��� 'SBODF �4QSJOHFS �����

[2] Geimer, M., Wolf, F., Wylie, B.J.N., Abraham, E., Becker, D., Mohr, B. � 5IF�4DBMBTDB�QFSGPSNBODF�UPPMTFU��� BSDIJUFDUVSF �$PODVSSFODZ�BOE�$PNQVUBUJPO���� 1SBDUJDF�BOE�&YQFSJFODF ��������p��� ��� "QSJM�����

[3] Berg, E., Hagersten, E. � 4UBU$BDIF��"�1SPCBCJMJTUJD�"QQSPBDI�UP��� &GGJDJFOU�BOE�"DDVSBUF�%BUB�-PDBMJUZ�"OBMZTJT ��� 1SPDFFEJOHT��PG�UIF������*&&&�*OUFSOBUJPOBM��� 4ZNQPTJVN�PO�1FSGPSNBODF�"OBMZTJT�PG��� 4ZTUFNT�BOE�4PGUXBSF�*41"44����� ��� "VTUJO �5FYBT �64" �.BSDI�����

[4] Nagel, W., Weber, M., Hoppe, H.-C., Solchenbach, K. � 7".1*3��7JTVBMJ[BUJPO�BOE�"OBMZTJT�PG�.1*��� 3FTPVSDFT��4VQFSDPNQVUFS �������p�� ��� ����

NPSF�GSFRVFOUMZ�BOE�JJ�NPSF�FGGFD�UJWFMZ �GVSUIFS�NVMUJQMZJOH�UIFJS�CFOFGJU���"QQMJDBUJPO�QSPHSBNNFST�XJMM�VMUJNBUFMZ�CFOFGJU�GSPN�IJHIFS�)1$�BQQMJDBUJPO�QFSGPSNBODF�CZ�GPS�FYBNQMF�NPSF�BD�DVSBUF�DMJNBUF�TJNVMBUJPOT�PS�B�GBTUFS�NBSLFU�SFMFBTF�PG�NFEJDBUJPO��'JOBMMZ �UIF�)014"�IPMJTUJD�BQQSPBDI�MFBET�UP�B��NPSF�UBSHFUFE�PQUJNJ[BUJPO�PG�UIF�JO�UFSBDUJPOT�CFUXFFO�BQQMJDBUJPO�BOE�TZT�UFN��*O�BEEJUJPO �UIF�QSPKFDU�SFTVMUFE�JO�B�NVDI�UJHIUFS�DPMMBCPSBUJPO�PG�)1$�SFTFBSDIFST�GSPN�UIF�&6�BOE�3VTTJB�

EU Project Partners (HOPSA-EU) o� 'PSTDIVOHT[FOUSVN�+ÓMJDI��� &6�$PPSEJOBUPS�o� +ÓMJDI�4VQFSDPNQVUJOH�$FOUSF�o� #BSDFMPOB�4VQFSDPNQVUJOH�$FOUFS�o� $PNQVUFS�4DJFODFT�%FQBSUNFOU�o� (FSNBO�3FTFBSDI�4DIPPM�GPS��� 4JNVMBUJPO�4DJFODFT�

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Centres

Research in HPC is carried out in colla-boration with the distributed, statewide Competence Network for Technical and Scientific High Performance Computing in Bavaria (KONWIHR).

Contact:Leibniz Supercomputing Centre

Prof. Dr. Arndt BodeBoltzmannstr. 185478 Garching near MunichGermany

Phone +49 - 89 - 358 - 31- 80 [email protected]

Leibniz Supercomputing Centre of the Bavarian Academy of Sciences and Humanities (Leibniz-Rechenzentrum, LRZ) provides comprehensive services to scientific and academic communities by:

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Centres

First German National Center Based on a long tradition in supercom-puting at University of Stuttgart, HLRS (Höchstleistungsrechenzentrum Stuttgart) was founded in 1995 as the first German federal Centre for High Performance Computing. HLRS serves researchers at universities and research laboratories in Europe and Germany and their exter-nal and industrial partners with high-end computing power for engineering and scientific applications.

Service for Industry Service provisioning for industry is done to gether with T-Systems, T-Systems sfr, and Porsche in the public-private joint venture hww (Höchstleistungsrechner für Wissenschaft und Wirtschaft). Through this co-operation industry always has acces to the most recent HPC technology.

Bundling Competencies In order to bundle service resources in the state of Baden-Württemberg HLRS has teamed up with the Steinbuch Cen-ter for Computing of the Karlsruhe In-stitute of Technology. This collaboration has been implemented in the non-profit organization SICOS BW GmbH.

World Class Research As one of the largest research centers for HPC HLRS takes a leading role in research. Participation in the German national initiative of excellence makes HLRS an outstanding place in the field.

Contact:Höchstleistungs rechenzentrum Stuttgart (HLRS)Universität Stuttgart

Prof. Dr.-Ing. Dr. h.c. Dr. h.c. Michael M. ReschNobelstraße 1970569 Stuttgart Germany

Phone +49 - 711- 685 - 8 72 [email protected] / www.hlrs.de

Compute servers currently operated by HLRS

System Size

Peak Performance

(TFlop/s) PurposeUser Community

Cray XE6"Hermit"(Q4 2011)

3,552 dual socket nodes with 113,664 AMD Interlagos cores

1,045 Capability Computing

European and German Research Organizations and Industry

NEC Cluster (Laki, Laki2) heterogenous compunting platform of 2 independent clusters

23 TB memory 9988 cores 911 nodes

170 Laki: 120,5 TFlopsLaki2: 47,2 TFlops

German Universities, Research Institutes and Industry

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Supercomputer-oriented research and development in selected fields of physics and other natural sciences by research groups of competence in supercomputing applications.

Implementation of strategic support infrastructures including community-oriented simulation laboratories and cross-sectional groups on mathematical methods and algorithms and parallel performance tools, enabling the effec- tive usage of the supercomputer resources.

Higher education for master and doc-toral students in cooperation e.g. with the German Research School for Simulation Sciences.

Contact:Jülich Supercomputing Centre (JSC)Forschungszentrum Jülich

Prof. Dr. Dr. Thomas Lippert52425 JülichGermanyPhone +49 - 24 61- 61- 64 [email protected]/jsc

The Jülich Supercomputing Centre (JSC) at Forschungszentrum Jülich enables scientists and engineers to solve grand challenge problems of high complexity in science and engineering in collaborative infrastructures by means of supercom-puting and Grid technologies.

Provision of supercomputer resources of the highest performance class for proj- ects in science, research and industry in the fields of modeling and computer simulation including their methods. The selection of the projects is performed by an international peer-review procedure implemented by the John von Neumann Institute for Computing (NIC), a joint foundation of Forschungszentrum Jülich, Deutsches Elektronen-Synchrotron DESY, and GSI Helmholtzzentrum für Schwerionenforschung.

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IBM MPI 1.3 + icc 12.1

Intel MPI 4.1 + icc 13.1

81,000 atoms aquaporin, PME, 2 fs

2 M atoms ribosome, PME, 4 fs

12 M atoms peptides, PME, 2 fs

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HLRS Scientific Tutorials and Workshop Report and Outlook

ISC and SC Tutorials

Georg Hager, Gabriele Jost, Rolf Rabenseifner: Hybrid Parallel Program-ming with MPI & OpenMP. Tutorial 9 at the International Supercomputing Conference, ISC’13, Leipzig, June 16-20. 2013.

Georg Hager, Jan Treibig, Gerhard Wellein: Node-Level Performance Engineering. Tutorial 2 at the International Supercomputing Conference, ISC’13, Leipzig, June 16-20. 2013.

Rolf Rabenseifner, Georg Hager, Gabriele Jost: Hybrid MPI and OpenMP Parallel Programming. Half-day Tutorial at Super Computing 2013, SC13, Denver, Colorado, USA, November 17-22, 2013.

2014 – Workshop Announcements

Scientific Conferences and Workshops at HLRS

12th HLRS/hww Workshop on Scalable Global Parallel File Systems (March/April 2014)

8th ZIH+HLRS Parallel Tools Workshop (date and location not yet fixed)

High Performance Computing in Science and Engineering - The 17th Results and Review Workshop of the HPC Center Stuttgart (October 2014)

IDC International HPC User Forum (October 2014)

Parallel Programming Workshops: Training in Parallel Programming and CFD

Parallel Programming and Parallel Tools (TU Dresden, ZIH, February 24 - 27)

Introduction to Computational Fluid Dynamics (HLRS, March 31 - April 4)

Iterative Linear Solvers and Parallelization (HLRS, March 24-28)

Cray XE6/XC30 Optimization Workshops (HLRS, March 17 - 20) (PATC)

GPU Programming using CUDA (HLRS, April 7 - 9)

Open ACC Programming for Parallel Accelerated Supercomputers (HLRS, April 10 - 11) (PATC)

Unified Parallel C (UPC) and Co-Array Fortran (CAF) (HLRS, April 14 - 15) (PATC)

Scientific Visualisation (HLRS, April 16 - 17)

Parallel Programming with MPI & OpenMP (TU Hamburg-Harburg, July 28 - 30)

Iterative Linear Solvers and Parallelization (LRZ, Garching, September 15 - 19)

Introduction to Computational Fluid Dynamics (ZIMT Siegen, September/October)

Message Passing Interface (MPI) for Beginners (HLRS, October 6 - 7) (PATC)

Shared Memory Parallelization with OpenMP (HLRS, October 8) (PATC)

Advanced Topics in Parallel Programming (HLRS, October 9 - 10) (PATC)

Parallel Programming with MPI & OpenMP (FZ Jülich, JSC, December 1 - 3)

Training in Programming Languages at HLRS

Fortran for Scientific Computing (Dec 2 - 6, 2013 and Mar 10 - 14, 2014) (PATC)

URLs:

http://www.hlrs.de/events/

http://www.hlrs.de/training/course-list/

(PATC): This is a PRACE PATC course

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Parallel Programming with MPI, OpenMP and PETSc

Date and Location

November 25 - 27, 2013

JSC, Forschungszentrum Jülich

Contents

The focus is on programming models

MPI, OpenMP, and PETSc. Hands-on

sessions (in C and Fortran) will allow

users to immediately test and

understand the basic constructs of

the Message Passing Interface (MPI)

and the shared memory directives of

OpenMP. Course language is English.

This course is organized by JSC in

collaboration with HLRS. Presented

by Dr. Rolf Rabenseifner, HLRS.

Web Page

http://www.fz-juelich.de/ias/jsc/

events/mpi

Introduction to the Programming and Usage of the Supercomputer Resources at Jülich

Date and Location

November 28 - 29, 2013

JSC, Forschungszentrum Jülich

Contents

This course gives an overview of

the supercomputers JUROPA and

JUQUEEN. Especially new users will

learn how to program and use these

systems efficiently. Topics discussed

are: system architecture, usage

model, compilers, tools, monitoring,

MPI, OpenMP, performance optimi-

zation, mathematical software, and

application software.

Web Page

http://www.fz-juelich.de/ias/jsc/

events/sc-nov

Node-Level Performance Engineering(PATC course)

Date and Location

December 03 - 04, 2013

LRZ Building,

University Campus Garching,

near Munich, Boltzmannstr. 1

Contents

This course teaches performance

engineering approaches on the

compute node level. “Performance

engineering” as we define it is more

than employing tools to identify

hotspots and bottlenecks. It is about

developing a thorough understanding

of the interactions between software

and hardware. This process must

start at the core, socket, and node

level, where the code gets executed

that does the actual computational

work. Once the architectural require-

ments of a code are understood and

correlated with performance mea-

surements, the potential benefit of

optimizations can often be predicted.

We introduce a “holistic” node-level

performance engineering strategy,

apply it to different algorithms from

computational science, and also

show how an awareness of the per-

formance features of an application

may lead to notable reductions in

power consumption:

hierarchy

heads

- The 3D Jacobi solver

- The Lattice-Boltzmann Method

- Sparse Matrix-Vector Multiplication

- Backprojection algorithm for CT

reconstruction

Between each module, there is time

for Questions and Answers!

Web Page

http://www.lrz.de/services/

compute/courses

Fortran for Scientific Computing(PATC course)

Dates and Location

December 02 - 06, 2013 and

March 10 - 14, 2014

Stuttgart, HLRS

Contents

This course is dedicated for scientists

and students to learn (sequential)

programming scientific applications

with Fortran. The course teaches

newest Fortran standards. Hands-on

sessions will allow users to immediately

test and understand the language

constructs.

Web Page

www.hlrs.de/training/course-list

Second JUQUEEN Porting and Tuning Workshop(PATC course)

Date and Location

February 03 - 05, 2014

JSC, Forschungszentrum Jülich

Contents

The Blue Gene/Q petaflop super-

computer JUQUEEN marks another

quantum leap in supercomputer

performance at JSC. In order to use

this tool efficiently, special efforts by

the users are necessary, though. The

aim of this hands-on workshop is to

support current users of JUQUEEN

in porting their software, in analyzing

its performance, and in improving

its efficiency. This course is a PATC

course (PRACE Advanced Training

Centres).

Web Page

http://www.fz-juelich.de/ias/jsc/

events/juqueenpt14

Programming with Fortran

Dates and Locations

February 03 - 07, 2014

LRZ Building, University campus

Garching near Munich.

Contents

This course is targeted at scientists

with little or no knowledge of the

Fortran programming language, but

needing it for participation in projects

using a Fortran code base, for devel-

opment of their own codes, and for

getting acquainted with additional

tools like debugger and syntax checker

as well as handling of compilers and

libraries. The language is for the most

part treated at the level of the Fortran

95 standard; features from Fortran

2003 are limited to improvements on

the elementary level. Advanced

Fortran features like object-oriented

programming or coarrays will be cov-

ered in a follow-on course in autumn.

To consolidate the lecture material,

each day's approximately 4 hours of

lecture are complemented by 3 hours

of hands-on sessions.

Prerequisites

Course participants should have ba-

sic UNIX/Linux knowledge (login with

secure shell, shell commands, basic

programming, vi or emacs editors).

Web Page

http://www.lrz.de/services/com-

pute/courses

Parallel Programming with MPI, OpenMP, and Tools

Date and Location

February 24 - 27, 2014

Dresden, ZIH

Contents

The focus is on programming models

MPI, OpenMP, and PETSc. Hands-on

sessions (in C and Fortran) will allow

users to immediately test and

understand the basic constructs of

the Message Passing Interface (MPI)

and the shared memory directives of

OpenMP. The last day is dedicated to

tools for debugging and performance

analysis of parallel applications. This

course is organized by ZIH in collabo-

ration with HLRS.

Web Page

www.hlrs.de/training/course-list

Parallel Programming of High Performance Systems

Dates and Location

March 10 - 14, 2014

RRZE building, University campus

Erlangen, Martensstr. 1: Via video

conference at LRZ if there is sufficient

interest.

Contents

This course, a collaboration of

Erlangen Regional Computing Centre

(RRZE) and LRZ, is targeted at stu-

dents and scientists with interest in

programming modern HPC hardware,

GCS – High Performance Computing Courses and Tutorials

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on these opportunities. From Monday

to Wednesday, specialists from Cray

will support you in your effort porting

and optimizing your application on our

Cray XE6. On Thursday, Georg Hager

and Jan Treibig from RRZE will present

detailed information on optimizing

codes on the multicore AMD Interlagos

processor. Course language is English

(if required).

Web Page

www.hlrs.de/training/course-list

Iterative Linear Solvers and Parallelization

Dates and Location

March 24 - 28, 2014

Stuttgart, HLRS

September 15 - 19, 2014

Garching, LRZ

Contents

The focus is on iterative and parallel

solvers, the parallel programming

models MPI and OpenMP, and the

parallel middleware PETSc. Thereby,

different modern Krylov Subspace

Methods (CG, GMRES, BiCGSTAB ...)

as well as highly efficient precondi-

tioning techniques are presented

in the context of real life applica-

tions. Hands-on sessions (in C and

Fortran) will allow users to immedi-

ately test and understand the basic

constructs of iterative solvers, the

Message Passing Interface (MPI)

and the shared memory directives of

OpenMP. This course is organized by

University of Kassel, HLRS, and IAG.

Web Page

www.hlrs.de/training/course-list

Eclipse: C/C++/Fortran programming

Date and Location

March 25, 2014

LRZ Building, University campus

Garching near Munich.

Contents

This course is targeted at scientists

who wish to be introduced to pro-

gramming C/C++/Fortran with the

Eclipse C/C++ Development Tools

(CDT), or the Photran Plugin. Topics

covered include:

Photran.

Prerequisites

Course participants should have basic

knowledge of the C and/or C++/

Fortran programming languages.

Web Page

http://www.lrz.de/services/

compute/courses

Introduction to Computa-tional Fluids Dynamics

Date and Location

March 31 - April 04, 2014

Stuttgart, HLRS

Contents

Numerical methods to solve the

equations of Fluid Dynamics are pre-

sented. The main focus is on explicit

Finite Volume schemes for the com-

pressible Euler equations. Hands-on

sessions will manifest the content of

the lectures. Participants will learn

to implement the algorithms, but

also to apply existing software and to

interpret the solutions correctly.

Methods and problems of paralleliza-

tion are discussed. This course is

based on a lecture and practical

awarded with the "Landeslehrpreis

Baden-Württemberg 2003" and or-

ganized by HLRS, IAG, and University

of Kassel.

Web Page

www.hlrs.de/training/course-list

Advanced Topics in High Performance Computing (PATC course)

Date and Location

March 31 - April 03, 2014

LRZ Building, University campus

Garching near Munich.

Contents

In this add-on course to the parallel

programming course special topics

are treated in more depth, in

particular performance analysis, I/O

and PGAS concepts. It is provided

in collaboration of Erlangen Regional

Computing Centre (RRZE) and LRZ

within KONWIHR.

Each day is comprised of approxima-

tely 5 hours of lectures and 2 hours

of hands-on sessions.

Day 1

Intel tools: MPI tracing and Checking

Intel tools: OpenMP performance and

correctness.

Day 2

Parallel I/O with MPI IO

Performance analysis with Scalasca.

Day 3

Tuning I/O on LRZ's HPC systems.

Portability of I/O: Binary files NetCDF

HDF5.

Day 4

PGAS programming with coarray

Fortran and Unified Parallel C.

PGAS hands on session.

Prerequisites

Good MPI and OpenMP knowledge

as presented in the course "Parallel

programming of High Performance

Systems" (see above).

Web Page

http://www.lrz.de/services/

compute/courses

GPU Programming using CUDA

Date and Location

April 07 - 09, 2014

Stuttgart, HLRS

Contents

The course provides an introduction

to the programming language CUDA,

which is used to write fast numeric

algorithms for NVIDIA graphics proces-

sors (GPUs). Focus is on the basic

usage of the language, the exploitation

of the most important features of the

device (massive parallel computation,

shared memory, texture memory) and

efficient usage of the hardware to

maximize performance. An overview

of the available development tools and

the advanced features of the language

is given.

Web Page

www.hlrs.de/training/course-list

GPU Programming(PATC course)

Date and Location

April 07 - 09, 2014

JSC, Forschungszentrum Jülich

Contents

Many-core programming is a very

dynamic research area. Many scien-

tific applications have been ported to

GPU architectures during the past

four years. We will give an introduction

specifically the large scale parallel

computing systems available in Munich,

Jülich and Stuttgart.

Each day is comprised of approxi-

mately 4 hours of lectures and 3

hours of hands-on sessions.

Web Page

http://www.lrz.de/services/

compute/courses

Cray XE6/XC 30 Optimization Workshop(PATC course)

Date and Location

March 17 - 20, 2014

Stuttgart, HLRS

Contents

HLRS installed Hermit, a Cray XE6

system with AMD Interlagos proces-

sors and a performance of 1 PFlop/s.

We strongly encourage you to port

your applications to the new architec-

ture as early as possible. To support

such effort we invite current and

future users to participate in special

Cray XE6/XC30 Optimization Work-

shops. With this course, we will give

all necessary information to move

applications from the current NEC

SX-9, the Nehalem cluster, or other

systems to Hermit. Hermit provides

our users with a new level of perfor-

mance. To harvest this potential will

require all our efforts. We are look-

ing forward to working with our users

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will be presented, and interoperability

of OpenACC directives with these

and with CUDA will be demonstrated.

Through application case studies and

tutorials, users will gain direct expe-

rience of using OpenACC directives in

realistic applications.

Users may also bring their own codes

to discuss with Cray specialists or

begin porting.

Web Page

www.hlrs.de/training/course-list

Unified Parallel C (UPC) and Co-Array Fortran (CAF)(PATC course)

Date and Location

April 14 - 15, 2014

Stuttgart, HLRS

Contents

Partitioned Global Address Space

(PGAS) is a new model for parallel

programming. Unified Parallel C (UPC)

and Co-Array Fortran (CAF) are PGAS

extensions to C and Fortran. PGAS

languages allow any processor to

directly address memory/data on any

other processors.

Parallelism can be expressed more

easily compared to library based

approches as MPI. Hands-on sessions

(in UPC and/or CAF) will allow users

to immediately test and understand

the basic constructs of PGAS languages.

Web Page

www.hlrs.de/training/course-list

Scientific Visualization

Date and Location

April 16 - 17, 2014

Stuttgart, HLRS

Contents

This two day course is targeted at

researchers with basic knowledge

in numerical simulation, who would

like to learn how to visualize their

simulation results on the desktop but

also in Augmented Reality and Virtual

Environments. It will start with a

short overview of scientific visualiza-

tion, following a hands-on introduc-

tion to 3D desktop visualization with

COVISE. On the second day, we will

discuss how to build interactive 3D

Models for Virtual Environments and

how to set up an Augmented Reality

visualization.

Web Page

www.hlrs.de/training/course-list

Intel MIC&GPU Programming Workshop(PATC course)

Date and Location

April 28 - 30, 2014

LRZ Building, University campus

Garching, near Munich.

Contents

With the rapidly growing demand for

computing power new accelerator

based architectures have entered

the world of high performance

computing since around 5 years.

Particularly GPGPUs have recently

become very popular, however pro-

gramming GPGPUs using program-

ming languages like CUDA or OpenCL

is cumbersome and error-prone.

Beyond introducing the basics of

GPGPU-porogramming, we mainly

present OpenACC as an easier way

to program GPUs using OpenMP-like

pragmas. Recently Intel developed

their own Many Integrated Core

(MIC) architecture which can be

programmed using standard paral-

lel programming techniques like

OpenMP and MPI. In the beginning

of 2013, the first production-level

cards named Intel Xeon Phi came on

the market. The course discusses

various programming techniques for

Intel Xeon Phi and includes hands-on

session for both MIC and GPU pro-

gramming. The course is developed

in collaboration with the Erlangen

Regional Computing Centre (RRZE)

within KONWIHR.

Each day is comprised of approxi-

mately 5 hours of lectures and 2

hours of hands-on sessions.

Prerequisites

Good working knowledge of at least

one of the standard HPC languages:

Fortran 95, C or C++. Basic OpenMP

and MPI knowledge useful.

Web Page

http://www.lrz.de/services/

compute/courses

Advanced GPU Programming

Date and Location

May 05 - 06, 2014

JSC, Forschungszentrum Jülich

Contents

Today's computers are commonly

equipped with multicore processors

and graphics processing units. To

make efficient use of these massively

parallel compute resources advanced

knowledge of architecture and pro-

gramming models is indispensable.

This course focuses on finding and

eliminating bottlenecks using profiling

and advanced programming tech-

niques, optimal usage of CPUs and

GPUs on a single node, and multi-GPU

programming across multiple nodes.

Web Page

http://www.fz-juelich.de/ias/jsc/

events/advgpu

Introduction to the Programming and Usage of the Supercomputer Resources at Jülich

Date and Location

May 19 - 20, 2014

JSC, Forschungszentrum Jülich

Contents

This course gives an overview of the

supercomputers JUROPA and

JUQUEEN. Especially new users will

learn how to program and use these

systems efficiently. Topics discussed

are: system architecture, usage

model, compilers, tools, monitoring,

MPI, OpenMP, performance optimi-

zation, mathematical software, and

application software.

Web Page

http://www.fz-juelich.de/ias/jsc/

events/sc-may

Parallel I/O and Portable Data Formats(PATC course)

Date and Location

May 21 - 23, 2014

JSC, Forschungszentrum Jülich

Contents

This course will introduce MPI parallel

I/O and portable, self-describing data

formats, such as HDF5 and NetCDF.

Participants should have experience

in parallel programming in general,

and either C/C++ or Fortran in par-

ticular. This course is a PATC course

(PRACE Advanced Training Centres).

Web Page

http://www.fz-juelich.de/ias/jsc/

events/parallelio

to CUDA, OpenCL, and multi-GPU

programming using examples of in-

creasing complexity. After introducing

the basics the focus will be on

optimization and tuning of scientific

applications.

This course is a PATC course (PRACE

Advanced Training Centres).

Web Page

http://www.fz-juelich.de/ias/jsc/

events/gpu

Open ACC Programming Cray XK (PATC course)

Date and Location

April 10 - 11, 2014

Stuttgart, HLRS

Contents

This workshop will cover the pro-

gramming environment of the Cray

XK7 hybrid supercomputer, which

combines multicore CPUs with GPU

accelerators. Attendees will learn

about the directive-based OpenACC

programming model whose multi-

vendor support allows users to por-

tably develop applications for parallel

accelerated supercomputers.

The workshop will also demonstrate

how to use the Cray Programming

Environment tools to identify CPU

application bottlenecks, facilitate the

OpenACC porting, provide accelerated

performance feedback and to tune

the ported applications. The Cray

scientific libraries for accelerators

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