| version 1.1477 | version 1.1478 |
|---|
| |
| /***************************************************************************** | /***************************************************************************** |
| * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ | * $Source: /home/cvs/namd/cvsroot/namd2/src/SimParameters.C,v $ |
| * $Author: jim $ | * $Author: jim $ |
| * $Date: 2017/03/20 19:52:17 $ | * $Date: 2017/03/30 20:06:17 $ |
| * $Revision: 1.1477 $ | * $Revision: 1.1478 $ |
| *****************************************************************************/ | *****************************************************************************/ |
| | |
| /** \file SimParameters.C | /** \file SimParameters.C |
| |
| "maximum number of exclusion flags per atom", &maxExclusionFlags, 256); | "maximum number of exclusion flags per atom", &maxExclusionFlags, 256); |
| opts.range("maxExclusionFlags",POSITIVE); | opts.range("maxExclusionFlags",POSITIVE); |
| | |
| | // Bonded interactions on GPU |
| | opts.optional("main", "bondedCUDA", "Bitmask for calculating bonded interactions on GPU", &bondedCUDA, 255); |
| | |
| // MIC specific parameters | // MIC specific parameters |
| opts.optional("main", "mic_unloadMICPEs", "Indicates whether or not the load balancer should unload PEs driving Xeon Phi cards", &mic_unloadMICPEs, 1); | opts.optional("main", "mic_unloadMICPEs", "Indicates whether or not the load balancer should unload PEs driving Xeon Phi cards", &mic_unloadMICPEs, 1); |
| opts.optional("main", "mic_singleKernel", "Set to non-zero to have all MIC work to be placed in a single kernel", &mic_singleKernel, 1); | opts.optional("main", "mic_singleKernel", "Set to non-zero to have all MIC work to be placed in a single kernel", &mic_singleKernel, 1); |
| |
| usePMECUDA = 0; | usePMECUDA = 0; |
| iout << iWARN << "Disabling usePMECUDA because multiple CUDA devices per process requires useCUDA2.\n" << endi; | iout << iWARN << "Disabling usePMECUDA because multiple CUDA devices per process requires useCUDA2.\n" << endi; |
| } | } |
| if ( cellBasisVector1.y != 0 || | // if ( cellBasisVector1.y != 0 || |
| cellBasisVector1.z != 0 || | // cellBasisVector1.z != 0 || |
| cellBasisVector2.x != 0 || | // cellBasisVector2.x != 0 || |
| cellBasisVector2.z != 0 || | // cellBasisVector2.z != 0 || |
| cellBasisVector3.x != 0 || | // cellBasisVector3.x != 0 || |
| cellBasisVector3.y != 0 ) { | // cellBasisVector3.y != 0 ) { |
| if ( useCUDA2 ) { | // if ( useCUDA2 ) { |
| useCUDA2 = 0; | // useCUDA2 = 0; |
| iout << iWARN << "Disabling useCUDA2 because of non-orthorhombic periodic cell.\n" << endi; | // iout << iWARN << "Disabling useCUDA2 because of non-orthorhombic periodic cell.\n" << endi; |
| } | // } |
| if ( usePMECUDA ) { | // if ( usePMECUDA ) { |
| usePMECUDA = 0; | // usePMECUDA = 0; |
| iout << iWARN << "Disabling usePMECUDA because of non-orthorhombic periodic cell.\n" << endi; | // iout << iWARN << "Disabling usePMECUDA because of non-orthorhombic periodic cell.\n" << endi; |
| } | // } |
| } | // } |
| #else | #else |
| PMEOffload = 0; | PMEOffload = 0; |
| #endif | #endif |