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Patch 3.7.10 to OpenMX Ver. 3.7 Date: 2015/02/21 23:16 Name: T. Ozaki Dear all, A patch 3.7.10 to OpenMX Ver. 3.7 has been released at http://www.openmx-square.org/download.html since it turns out that a file 'Band_DFT_Col.c' in the patch (Ver.3.7.9) is corrupted. 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 patch3.7.10: ***** cp ./patch3.7.10.tar.gz openmx3.7/source cd openmx3.7/source tar zxvf patch3.7.10.tar.gz make install ***** patch3.7.10.tar.gz ***** contains openmx_common.h Band_DFT_Col.c Band_DFT_kpath.c Band_DFT_MO.c Band_DFT_NonCol.c DFT.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 SetPara_DFT.c bandgnu13.c ***** purpose of patch3.7.10.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. Related to Band_DFT_Col.c and Band_DFT_NonCol.c: The codes were modified so that the energy density matrix is calculated every SCF step. Related to DFT.c: The code was modified so that the restart calculation can be possible for the plus U calculation and the constraint calculations in the NC-DFT scheme. Related to SetPara_DFT.c: The code was modified so that geometry optimization and molecular dynamics simulations can be performed for systems including a virtual atom with a fractional nuclear charge being less than 1. bandgnu13.c: The code was modified to follow late syntax of gnuplot.

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