使用vasp计算cineb一定要编译vtstcode吗?
(2012-10-31 00:48:11)
标签:
杂谈 |
分类: Vasp |
如题
我这几天在计算cineb
下载了vtstscripts 用nebmake.pl生成的images进行的计算
对于计算的结果我使用vfin.pl想输出结果 可是总是输出不了
昨天和朋友讨论 朋友说我没有编译vtstcode
我想问这个vtstcode要如何编译呐?
网站上是这样写的
Version 2.04b, Oct. 26, 2011
VTST Code: vtstcode.tar.gz
VTST Scripts: vtstscripts.tar.gz
NOTE: in v2.04 and later versions, there is an addition modification to main.F which is required for the solid-state NEB.
Find and replace:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
我想问我把vtstcode解压了以后 为啥找不到main.F这个文件呐?
有具体点的编译vtstcode的教程的网页吗?:)
望帮助 THANKS
我这几天在计算cineb
下载了vtstscripts 用nebmake.pl生成的images进行的计算
对于计算的结果我使用vfin.pl想输出结果 可是总是输出不了
昨天和朋友讨论 朋友说我没有编译vtstcode
我想问这个vtstcode要如何编译呐?
网站上是这样写的
Version 2.04b, Oct. 26, 2011
VTST Code: vtstcode.tar.gz
VTST Scripts: vtstscripts.tar.gz
NOTE: in v2.04 and later versions, there is an addition modification to main.F which is required for the solid-state NEB.
Find and replace:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
我想问我把vtstcode解压了以后 为啥找不到main.F这个文件呐?
有具体点的编译vtstcode的教程的网页吗?:)
望帮助 THANKS
你把解压vtstcode后所有的文件拷贝到vasp编译目录下,之后修改main.F,还要修改makefile后面的目标文件,你的那个网站上有详细说明,仔细看看,不难。
2楼: Originally posted by likai0106 at
2012-06-27 1330
你把解压vtstcode后所有的文件拷贝到vasp编译目录下,之后修改main.F,还要修改makefile后面的目标文件,你的那个网站上有详细说明,仔细看看,不难。
The code for the NEB, dimer, Lanczos, and dynamical matrix methods,
as well as the steepest descent, force-based conjugate gradient,
quick-min, lbfgs, bfgs, and fire optimizers are contained in a
single package which interfaces to VASP through the chain.F file.
To install, download the package vtstcode.tar.gz into your vasp
source directory. The file chain.F is replaced, so back up the old
version. There are eleven other files in the package, neb.F,
dynmat.F, dimer.F, lanczos.F, sd.F, cg.F, qm.F, lbfgs.F, bfgs.F,
fire.F, and opt.F. To build the code, the VASP makefile needs to be
changed. Find the variable SOURCE, which defines which objects will
be built. Replace the line你把解压vtstcode后所有的文件拷贝到vasp编译目录下,之后修改main.F,还要修改makefile后面的目标文件,你的那个网站上有详细说明,仔细看看,不难。
tet.o hamil.o steep.o \
with the lines
tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o instanton.o \
sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \
The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.o must be in the SOURCE list before chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o must appear before the optimizer driver opt.o. Nothing else needs to be done. This code will not change the working of any other part of vasp. This code will only be run if IMAGES is set in the INCAR file, or if ICHAIN is set, to specify which method should be run.
我看到这一步 最后这段话没看懂
The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.o must be in the SOURCE list before chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o must appear before the optimizer driver opt.o.
求解释
3楼: Originally posted by xiongb123456 at
2012-06-27 1434
The code for the NEB, dimer, Lanczos, and dynamical matrix methods, as well as the steepest descent, force-based conjugate gradient, quick-min, lbfgs, bfgs, and fire optimizers are contained in a si ...
在makefile中找到带有这些目标的库的行在里面加上这些他需要集成到vasp中的过渡态算法就行了(这些编译过程*.f已经存在,就是刚才解压到vasp目录下的问价,只要将目标函数给出他们就会自动生成了。)。注意这些目标函数的顺序。The code for the NEB, dimer, Lanczos, and dynamical matrix methods, as well as the steepest descent, force-based conjugate gradient, quick-min, lbfgs, bfgs, and fire optimizers are contained in a si ...
4楼: Originally posted by likai0106 at
2012-06-27 1538
在makefile中找到带有这些目标的库的行在里面加上这些他需要集成到vasp中的过渡态算法就行了(这些编译过程*.f已经存在,就是刚才解压到vasp目录下的问价,只要将目标函数给出他们就会自动生成了。)。注意这些目标 ...
我按照网站所提的方法将main.F和makefile都改了在makefile中找到带有这些目标的库的行在里面加上这些他需要集成到vasp中的过渡态算法就行了(这些编译过程*.f已经存在,就是刚才解压到vasp目录下的问价,只要将目标函数给出他们就会自动生成了。)。注意这些目标 ...
但是你所说的只要将目标函数给出他们就会自动生成了
自动生成在了何处?
为什么我一直没找到没看见呐?
5楼: Originally posted by xiongb123456 at
2012-06-28 1013
我按照网站所提的方法将main.F和makefile都改了
但是你所说的只要将目标函数给出他们就会自动生成了
自动生成在了何处?
为什么我一直没找到没看见呐?...
,就在你的vasp编译目录下,你为什么要看到他们啊?只要编译能通过就能可以计算了啊。我按照网站所提的方法将main.F和makefile都改了
但是你所说的只要将目标函数给出他们就会自动生成了
自动生成在了何处?
为什么我一直没找到没看见呐?...