[gmx-users] how can i install sse4.1 and avx_256
hi Reading file md.tpr, VERSION 4.6.5 (single precision) Using 4 MPI threads Compiled acceleration: SSE4.1 (Gromacs could use AVX_256 on this machine, which is better) how can i use this features for better mdrun speed. thanke you. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] how can i install sse4.1 and avx_256
Hello, you need to recompile Gromacs with -DGMX_SIMD=AVX_256 flag. Or not set it and cmake should detect and use the best version automatically. http://www.gromacs.org/Documentation/Installation_Instructions_4.6 Cheers. Milan On Thursday 23 October 2014 13:32:31 Yaser Hosseini wrote: hi Reading file md.tpr, VERSION 4.6.5 (single precision) Using 4 MPI threads Compiled acceleration: SSE4.1 (Gromacs could use AVX_256 on this machine, which is better) how can i use this features for better mdrun speed. thanke you. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] how can i install sse4.1 and avx_256
On 10/23/14 6:02 AM, Yaser Hosseini wrote: hi Reading file md.tpr, VERSION 4.6.5 (single precision) Using 4 MPI threads Compiled acceleration: SSE4.1 (Gromacs could use AVX_256 on this machine, which is better) how can i use this features for better mdrun speed. The level of optimization is automatically detected by cmake, but if you're compiling for a cluster that may have compute nodes with different configurations from the head node, you need to explicitly set -DGMX_CPU_ACCELERATION (note this has been changed to -DGMX_SIMD in 5.0) to the desired level of optimization. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
