vaspsol+++patch

2025-03-27 10:09:45

拼音 [ 拼音 ]

VASPsol:VASP6.xxx可用于溶剂化连续介质模型版本编译及使用教程...

: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...
WSL 科学计算① | GNU 编译 VASP.5.4.1 +VTST +VASPsol - 知乎

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...
vasp5.4.4+vaspsol+VTST+environment-modules安装记录 - 第一性...

rm vasp-5.3.2-main.patch vasp-5.3.2-mpmd.patch vasp-5.4.1-mpmd.patch 修改src/main.F...
VASPsol正式支持VASP.6.1.0以上版本_学术之友-商业新知

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 ...
vasp5.4.4+vaspsol+VTST+environment-modules安装记录 - 第一性...

rm vasp-5.3.2-main.patch vasp-5.3.2-mpmd.patch vasp-5.4.1-mpmd.patch 修改src/main.F...