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xiongb123456

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10楼: Originally posted by liliangfang at 2012-06-27 11:36:43
在论坛里面搜一下vasp的安装教程,选取makefile,然后再修改,如果你是ifort编译就选后缀是ifc-p4的

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
  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.

我按照网页上的指导做到了这一步 我想问最后一段的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.这两句话是什么意思? 我应该在修改这些之前创建这些文件夹吗? 这一点我有些不解 求解释 谢谢
11楼2012-06-27 12:41:42
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liliangfang

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11楼: Originally posted by xiongb123456 at 2012-06-27 12:41:42
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 ...

请看我在2楼的回帖,你要下载code拷贝到vasp。5.2中,然后修改main.f,有后修改makefile
12楼2012-06-27 14:49:33
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xiongb123456

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12楼: Originally posted by liliangfang at 2012-06-27 14:49:33
请看我在2楼的回帖,你要下载code拷贝到vasp。5.2中,然后修改main.f,有后修改makefile...

按照这样改完了 就算编译成功了吗?
我已经按照上面所说的 将main.F 和makefile都改了
可是我好像没有在我的vasp5.2中看到下面这句话里所提到的XXXX.o这类文件。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.
请问这样算编译成功了吗?
13楼2012-06-28 10:29:45
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liliangfang

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13楼: Originally posted by xiongb123456 at 2012-06-28 10:29:45
按照这样改完了 就算编译成功了吗?
我已经按照上面所说的 将main.F 和makefile都改了
可是我好像没有在我的vasp5.2中看到下面这句话里所提到的XXXX.o这类文件。The objects dynmat.o, neb.o, dimer.o, lanczos ...

14楼2012-06-28 11:40:26
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xiongb123456

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14楼: Originally posted by liliangfang at 2012-06-28 11:40:26
...

我搞明白了 谢谢斑竹哈
我是新手 有点很菜的
15楼2012-06-29 09:09:22
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xiongb123456

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14楼: Originally posted by liliangfang at 2012-06-28 11:40:26
...

需要您们的鼓励与帮助撒
16楼2012-06-29 09:09:53
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