:https://github.com/henniggroup/VASPsol 2. 解压源码文件并将源码中的补丁文件pbz_patch_610拷贝到vasp6.x.xx/文件夹下。此时不要急着运行官网提供的命令:patch -p0 pbz_patch_610,会报错。作运行后发现补丁文件存在一些小问题需要修改。 具体如下: 分别将补丁文件中的第2,36,56行: +++ mpi.F 2020-09...
rm vasp-5.3.2-main.patch vasp-5.3.2-mpmd.patch vasp-5.4.1-mpmd.patch 修改src/main.F...
patch -p0 < patch.5.4.1.03082016 加入VTST 代码 解压到和 vasp.5.4.1 同级的目录,然后进入 vasp.5.4.1/src,打补丁、拷源码 cd src patch -p0 < ../../vtstcode-170/vasp-5.4.1-mpmd.patch patch -p2 < ../../patch.vtst cp ../../vtstcode-170/*.F . cd .. 其中笔者使用的 patch.vtst...
https://github.com/henniggroup/VASPsol/tree/master/src/patches For VASP versions > 6.1.0 there is currently a patch in /VASPsol/patches/VASPsol6.patch. This patch applies the FERMI_SHIFT patch to the pot.F as well as providing additional subroutines. This patch was developed by user shk11 ...
patch src/pot.F < ../VASPsol-master/src/patches/pbz_patch_541 在笔者电脑上,直接如此编译会导致solvation.f90往 OUTCAR 写参数时候报错invalid memory reference;而笔者在服务器上编译时并没有发生此错误,暂时未知原因。读者可以先编译试试,不行的话就把main.F里SOL_WRITER那一行注释掉了事: ...
After applying the patch, copy VASPsol/src/solvation.F file to the VASP source directory: In the original VASP Makefile, put solvation.o object file name before pot.o in that order. make clean make Note: The file VASPsol/src/solvation.F combines all the modules defined in the files in ...
rm vasp-5.3.2-main.patch vasp-5.3.2-mpmd.patch vasp-5.4.1-mpmd.patch 修改src/main.F...