barryhyc - apologies, I just saw your post.
FYI - I had this same problem trying to compile on a new machine with an intel compiler. I tried Graeme's suggestion - removing the space before the #endif on line 1178 - and it compiled fine.
Thanks Graeme.
Search found 11 matches
- Mon May 07, 2012 2:25 pm
- Forum: VTSTTools
- Topic: problem compiling instanton.F
- Replies: 5
- Views: 12126
- Fri Mar 02, 2012 7:42 pm
- Forum: VTSTTools
- Topic: problem compiling instanton.F
- Replies: 5
- Views: 12126
Re: problem compiling instanton.F
I got some help from my computing center. They tell me the VASP code is "Intel fpp clean", but the vtst code is not. For a work around, they suggested using GNU cpp to do the preprocessing for several of the vtst files. The addition of the following rules to the makefile fixed my compiling...
- Wed Feb 29, 2012 1:10 pm
- Forum: VTSTTools
- Topic: problem compiling instanton.F
- Replies: 5
- Views: 12126
problem compiling instanton.F
I am trying to add the VTSTtools to VASP 5.2.12. I run into a problem doing the compilation. I get the error: instanton.F(1181): #error: #if at line 448 has no matching #endif. make: *** [instanton.o] Error 1 FYI - We are running CentOS 5.5. The fortran compiler is ifort version 11.1 (build version ...
- Mon Nov 03, 2008 10:14 pm
- Forum: VTSTTools
- Topic: Problems converging a NEB run
- Replies: 2
- Views: 13418
Re: Problems converging a NEB run
Thank you for the recommendations! Dave
- Mon Nov 03, 2008 12:00 pm
- Forum: VTSTTools
- Topic: Problems converging a NEB run
- Replies: 2
- Views: 13418
Problems converging a NEB run
I am having difficulties converging a NEB run to couple two methylene groups on a surface. I have run several times, trying first the FIRE optimizer to preconverge the run, then switching to the LBFGS. When I examine the run I find the H atoms on the methylene groups switch back and forth between im...
- Thu Aug 28, 2008 8:07 pm
- Forum: VTSTTools
- Topic: using nebmovie.pl
- Replies: 8
- Views: 23907
Re: using nebmovie.pl
That worked. Thank you for the help. And my apologies - I should have fixed that myself. Dave
- Thu Aug 28, 2008 7:48 pm
- Forum: VTSTTools
- Topic: using nebmovie.pl
- Replies: 8
- Views: 23907
Re: using nebmovie.pl
Thanks for the help. I will give it a try. Dave
- Thu Aug 28, 2008 11:59 am
- Forum: VTSTTools
- Topic: using nebmovie.pl
- Replies: 8
- Views: 23907
using nebmovie.pl
I am trying to use the nebmovie.pl script for the first time. I have all the extracted scripts in the working directory. Just in case it matters, I am trying nebmovie on a standard VASP NEB run, not a run using the VTST Tools (we are having problems reproducing our original VASP compilation, but wil...
- Sun Aug 03, 2008 1:38 am
- Forum: VTSTTools
- Topic: using nebmake.pl
- Replies: 4
- Views: 11857
Re: using nebmake.pl
Thanks for the help! The problem was with Vasp.pm. I recently downloaded the latest scripts, but was using an old version of Vasp.pm.
Dave
Dave
- Sat Aug 02, 2008 9:36 pm
- Forum: VTSTTools
- Topic: using nebmake.pl
- Replies: 4
- Views: 11857
Re: using nebmake.pl
I am trying to set up a run for a species on a surface. The first three atoms are the primary ones that move between the starting and ending POSCARS. First lines from POSCAR1: C_H_Cr_O_methylene_a 1.00000000000000000 10.0860638126608553 0.0077302259001918 0.0001839593680915 -0.0170786398695737 22.31...
- Sat Aug 02, 2008 7:57 pm
- Forum: VTSTTools
- Topic: using nebmake.pl
- Replies: 4
- Views: 11857
using nebmake.pl
I have tried to use nebmake.pl to generate a set of image files for a NEB calculation. The proper number of directories are created, but no POSCAR files are written into them. What I get is one file generated that has the same name as line 1 in the POSCAR1 file used for the nebmake. This one file th...