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Patch 3.7.3 to OpenMX Ver. 3.7 Date: 2013/06/03 17:24 Name: T. Ozaki Dear all, A patch 3.7.3 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 patch3.7.3: ***** cp ./patch3.7.3.tar.gz openmx3.7/source cd openmx3.7/source tar zxvf patch3.7.3.tar.gz make install ***** patch3.7.3.tar.gz ***** contains neb.c Band_DFT_kpath.c RestartFileDFT.c ***** purpose of patch3.7.3.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: It seems that gcc compilers cannot properly treat variables of struct as private variable unless the variables of struct are explicitly defined in "#pragma omp parallel for" as private variable in the OpenMP parallelism. The problem may cause an erratic band dispersion in OpenMX Ver. 3.7, and 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.

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