Fortran Runtime Error End Of File Charmm
testing error-handling fortran share|improve this question asked Jun 30 at 17:28 Monica Rasmussen 62 what is the value of fmt05? From the standard: > NOTE 9.2 > An endfile record does not necessarily have any physical embodiment. If you use the internet to browse frequently, issues are more inclined to happen also. This is quite common with pdb files. weblink
As suspected, g77 is in line with gfortran 4.5. Modified: branches/gcc-4_8-branch/libgfortran/ChangeLog branches/gcc-4_8-branch/libgfortran/io/transfer.c Comment 34 Jerry DeLisle 2015-03-30 21:12:33 UTC Fixed on 4.8, 4.9, and 5.0 Closing. TIPS3P WATER OXYGEN While in your case you probably used toppar_water_ions.str, in which: MASS 1 HT 1.00800 H ! Line 655 was including some comments from my side...
Comment 20 Jerry DeLisle 2014-07-12 19:43:25 UTC I think gfortran behavior is correct. All the above actives may result in the deletion or corruption of the entries in the windows system files. The file 'polarfile_1.dat' is written during executing xfoil, but no values are written into the file. Removing elements from an array that are in another array Can Communism become a stable economic strategy?
If you are not an intended recipient, > please notify the sender immediately and erase all copies of the message > and any attachments. > > Please refer to http://www.canterbury.ac.nz/emaildisclaimer for I assume you are getting some sort of compilation error, but not sure what you mean. Fortran Runtime Error End Of File Charmm Error Codes are caused in one way or another by misconfigured system files in your windows operating system. DO 40 IA = IA1, IA2 WRITE(LU,LINEF) & (CPOL(IA,IPOL(KP)), KP=1, NIPOL), & ((CPOLSD(IA,IS,JPOL(KP)), IS=1, 2*NBL), KP=1, NJPOL) 40 CONTINUE ... ?
Comment 5 ARuopp 2013-12-18 14:53:36 UTC Created attachment 31469 [details] test script for running xfoil with output in file this is a test script for testing xfoil in running in batch If Dumbledore is the most powerful wizard (allegedly), why would he work at a glorified boarding school? Comment 22 Manfred Schwarb 2014-07-15 21:43:50 UTC I just encountered the same issue, with some convoluted legacy code. Firstly, charmm force field is used to carry out MD simulation using NAMD software.
asked 3 months ago viewed 255 times active 3 months ago Related 1Fortran. As you use your computer, these are the common Fortran Runtime Error End Of File Charmm which may come your way. The loop is reading past the end of the file. No matter how experienced you are in working on your computer, there'll always be issues that will come your way.
Marcus If you would like to refer to this comment somewhere else in this project, copy and paste the following link: chanwq - 2014-10-17 Hi everyone, while running the program 'pdb2towhee',i have a peek at these guys Modified: trunk/libgfortran/ChangeLog trunk/libgfortran/io/transfer.c Comment 29 Jerry DeLisle 2015-03-22 21:37:45 UTC Author: jvdelisle Date: Sun Mar 22 21:37:13 2015 New Revision: 221575 URL: https://gcc.gnu.org/viewcvs?rev=221575&root=gcc&view=rev Log: 2015-03-22 Jerry DeLisle
The bug is in xfoil. Secondly, the cartesian coordinates of all atoms is one position too far back. Comment 2 ARuopp 2013-12-15 22:33:04 UTC Hi, compilation of code works without any problems. check over here Read lone pair stuff numlp=0 numlph=0 read(u,fmt05,end=45) numlpx,numlphx My problem is I can't figure out where the "Lone pair" section of my file is.
Can a Legendary monster ignore a diviner's Portent and choose to pass the save anyway? By the way, i want to know about the standard format of the pdb file which is not available in the site of 'http://towhee.sourceforge.net/utils/pdb2towhee.html' Thank you! Also, there is currently no way to select all of the atoms automatically, Bit of a crude tool, but using the line count in emacs for your pdb file should provide
Comment 15 Dominique d'Humieres 2014-07-12 11:22:52 UTC Reduced test CHARACTER*29 LINE1, LINE2 CHARACTER*128 LINEL, LINED, LINEF, FNPOL INTEGER :: i, IA, IA1, IA2, NBL, NIPOL, NJPOL, LU INTEGER :: IRETYP =
Join them; it only takes a minute: Sign up Fortran runtime error: Bad value during integer read up vote 0 down vote favorite I'm running some molecular dynamics simulations using CHARMM If you have not yet registered, you can register here. That we are one > character beyond EOF? Not that replacing 90 RETURN with 90 BACKSPACE(LU) RETURN allows the test to run.
I have a copy of the pdb file in the Utils folder and tried running pdb2towhee there. Is accuracy binary? Comment 19 Dominique d'Humieres 2014-07-12 18:02:25 UTC I have rebuilt a clean Xfoil with the following patch --- src_orig/xpol.f 2007-09-16 03:56:31.000000000 +0200 +++ src/xpol.f 2014-07-12 19:55:40.000000000 +0200 @@ -606,8 +606,7 @@ this content MASS 75 OT 15.99940 O !
When you think of it thoroughly, these will issues will actually assist you know if the computer is having some troubles and needs some care. Understanding the cause of the problem tells you the solution. So I can't pinpoint where in my input file the bad integer read is. Browse other questions tagged testing error-handling fortran or ask your own question.
Virtual Memory Too Low RAM is a vital component of your pc. Does chilli get milder with cooking? It happily accepts the following and does not throw an error in the END clause case: READ(lun,END=100) buffer 100 WRITE(lun,*) "whatever" Comment 27 Jakub Jelinek 2014-12-19 13:30:57 UTC GCC 4.8.4 has to try to figure out where my error is.
MASS 3 OT 15.99940 O ! Description ARuopp 2013-12-15 18:21:50 UTC Compiling xfoil, a known fortran code for airfoils works perfectly. Where should I put the pdb file? Why does argv include the program name?
Username: Password: Have you forgotten your login information? Comment 3 ARuopp 2013-12-16 00:02:39 UTC Inserting the backspace: BACKSPACE(LU) before loop DO 40 IA = IA1, IA2 WRITE(LU,LINEF) & (CPOL(IA,IPOL(KP)), KP=1, NIPOL), & ((CPOLSD(IA,IS,JPOL(KP)), IS=1, 2*NBL), KP=1, NJPOL) 40 CONTINUE Shall I look into it? For example running: chamber -top top_all22_prot.rtf -param par_all22_prot.prm -str toppar_water_ions.str -psf test.psf -crd test.pdb where test.pdb and test.psf correspond to my protein alone, I have the following error: Action chamber failed
Meanwhile, psf and pdb file in Charmm format should be converted to corresponding amber crd and top files. I've tried replacing any characters with integers and that didn't fix it, so it's gotta be a spacing error, I just don't know how to figure out where the spacing error I used VMD to generate the PSF file but I modified the topology file of the solvate plugin to make sure that it includes the bond between the two hydrogens of Comment 18 Dominique d'Humieres 2014-07-12 13:24:10 UTC > It could be r161021 (pr44477).