** Patch 3.7.8 to OpenMX Ver. 3.7** |
- Date: 2014/02/17 12:16
- Name:
**T. Ozaki**
- Dear all,
A patch 3.7.8 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 patch3.7.8: *****
cp ./patch3.7.8.tar.gz openmx3.7/source cd openmx3.7/source tar zxvf patch3.7.8.tar.gz make install
***** patch3.7.8.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
***** purpose of patch3.7.8.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.
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