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Patch 3.7.7 to OpenMX Ver. 3.7 Date: 2014/01/31 17:40 Name: T. Ozaki Dear all, A patch 3.7.7 to OpenMX Ver. 3.7 is released at http://www.openmx-square.org/download.html The purpose of the patch and how to apply it can be found below. Thank you very much for your cooperation in advance. Best regards, Taisuke Ozaki ------------------------------------------------------ Content of README.txt ***** How to apply the patch3.7.7: ***** cp ./patch3.7.7.tar.gz openmx3.7/source cd openmx3.7/source tar zxvf patch3.7.7.tar.gz make install ***** patch3.7.7.tar.gz ***** contains Band_DFT_kpath.c Band_DFT_MO.c EigenBand_lapack.c Eigen_lapack2.c Eigen_lapack.c Eigen_PHH.c Eigen_PReHH.c Force.c lapack_dstedc1.c lapack_dstedc2.c lapack_dstedc3.c lapack_dstegr1.c lapack_dstegr2.c lapack_dstevx1.c lapack_dstevx2.c lapack_dstevx3.c lapack_dstevx4.c lapack_dstevx5.c neb.c RestartFileDFT.c Set_Allocate_Atom2CPU.c Set_Orbitals_Grid.c openmx_common.h ***** purpose of patch3.7.7.tar.gz ***** Related to neb.c: In case that the OpenMP parallelism is disabled by adding -Dnoomp as compiler option for CC and FC in makefile, the patch should be applied. Related to Band_DFT_kpath.c, Band_DFT_MO.c, Force.c, and Set_Orbitals_Grid.c Variables were not properly assigned for the parallelization using OpenMP in those routines, which may cause serious problems. The problem will be resovled by applying the patch. Also, there was a serious bug in Band_DFT_MO.c, which causes an incorrect output of LCAO coefficients in *.out. The problem will be resovled by applying the patch. Related to RestartFileDFT.c: It seems that a deadlock sometimes happens in the MPI calculation when BullxMPI is used as MPI library. The problem is resolved by applying the patch. Related to EigenBand_lapack.c: In some cases, it is possible that erratic noise appears in the band dispersion. The problem is resolved by applying the patch. Related to Set_Allocate_Atom2CPU.c: In the MPI parallelization, two or more MPI processes are used for a system including a single atom, the calculation may stop due to segmentation fault. The problem is resolved by applying the patch. Related to Eigen_lapack2.c, Eigen_lapack.c, Eigen_PHH.c, Eigen_PReHH.c, lapack_dstedc1.c lapack_dstedc2.c, lapack_dstedc3.c, lapack_dstegr1.c, lapack_dstegr2.c, lapack_dstevx1.c, lapack_dstevx2.c, lapack_dstevx3.c, lapack_dstevx4.c lapack_dstevx5.c, openmx_common.h An absolute error tolerance for lapack routines is set.

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