Yes, That's right, But this way one needs to oversubscribe the fast nodes so that their calculations finishe about the same time as the slow nodes. I modified...
965
jarvis_ja_88
Feb 6, 2012 11:45 am
Hello, I have been trying to use Simpson to simulate a pulse sequence in a 13C-14N coupled system, extract density operator matrices at various points in the...
966
Zdenek Tosner
ztosner
Feb 6, 2012 11:57 am
Hi, the density matrix is printed correctly, I can see it essentially _is_ Ix after the pulse. The problem should be in your calculations of Trace{ rho * Ix},...
967
jarvis_ja_88
Feb 7, 2012 11:09 am
Hi Zdenek, Thanks very much for your quick response. I'm still struggling to understand simpson's output here, though. Even if I calculate by hand...
968
Julien TREBOSC
jtrebosc
Feb 17, 2012 2:24 pm
I just ran your simpson file : every thing seems to be correct. I got the following results : j=1 ( 5.55e-17, 0) ( 0, 0.5) ( 0,...
969
jinjunren
Feb 29, 2012 5:16 pm
Hi everyone: I have some questions about the offset in simpson simulation. In simpson simulation, the offset was defined as w(off) ‡"IjZ. I am confused...
970
Fred Perras
fredperras
Mar 5, 2012 9:52 pm
Hello, I have been trying to simulate some double-rotation (DOR) NMR spectra with simpson although there seems to be a major issue. The output spectrum...
971
RNDr. Zden€ Ä’»k To€...
ztosner
Mar 7, 2012 1:31 pm
I am sorry, DOR simulations are broken in simpson version 3. In previous versions it should work... Zdenek 2012/3/5 Fred Perras <fredperras@...> ... -- ...
972
profiterolfs
Apr 3, 2012 2:02 pm
Hello, I have previously run some simulations on glycine using a spinsys section I obtained from my tutor. I would now like to run some similar simulations...
974
lsvermeer
Apr 7, 2012 4:10 pm
Can somebody tell me what the file format is of the binary spe files, particularly for 2D spectra? I know that files can be saved as NMRPIPE or ASCII files but...
975
hell crasher
subhradip_paul
Apr 8, 2012 5:01 pm
The Mac version gives me segmentation fault on the same files which runs fine on windows. I tried to run without any modifications. Does anybody have any idea...
976
martin mitchell
bau03187
Apr 8, 2012 5:41 pm
I get those. I usually restart my mac and then it works fine. But i make sure that i run simpson first. Then when its running i open up my other programs....
977
hell crasher
subhradip_paul
Apr 8, 2012 8:39 pm
Thanks for the help. I hope the bug is fixed in the next update Paul...
978
ajax142
Apr 13, 2012 9:02 pm
The SIMPSON binary format is a bit tricky as the floating point data is first encoded to characters using a UUEncode-like algorithm. An easiler way to access...
979
lsvermeer
Apr 15, 2012 1:29 pm
I have not tried it yet but it sounds like this is exactly what I was looking for. Thank you for this useful answer....
980
Gansmuller
axelgans
Apr 20, 2012 7:22 am
Dear Simpson users, I'm using ubuntu 11.1 on a 64bits machine and I want to install simpson 3.1 from sources in order to run parallel calculations (the...
981
Zdeněk Tošner
ztosner
Apr 20, 2012 9:20 am
As someone says warnings are not errors ;-) I guess the make error is due to linking. You do not mention you have installed GSL CBLAS. Simpson is using CBLAS...
982
VADIM ZORIN
vadim5580
Apr 20, 2012 12:24 pm
As Zdenek mention it should be a problem with one of the linked libraries. To check which one is a troublemaker you can for every library from the list: ...
983
Gansmuller
axelgans
Apr 20, 2012 2:29 pm
Thank you all for your quick reply, unfortunately it still doesn't work. I already had installed cblas libraries: gsl-bin libgsl0-dev libgsl0ldbl libgsl0-dbg I...
984
VADIM ZORIN
vadim5580
Apr 20, 2012 3:05 pm
... Could it be that tcl-dev (containing .h files with definitions) and tcl packages (containing the binary library) have different versions? Just another...
985
Gansmuller
axelgans
Apr 23, 2012 10:06 am
Dear Vadim, I removed both versions tcl/tk8.5 and tcl/tk8.4 and reinstalled the 8.5 version with the corresponding -dev files. The problem is still there......
986
Julien TREBOSC
jtrebosc
Apr 23, 2012 6:58 pm
Hi Axel, maybe you should check where the dev files have been installed and if you installed the 64bit package ones (even for the dev one). Then it's a matter...
987
Gansmuller
axelgans
Apr 24, 2012 10:28 am
Hi Julien, I have already installed the 64 bits dev files; and they seem to be where should be. The libraries also seem to be found when I run the test Vadim...
988
Julien TREBOSC
jtrebosc
Apr 24, 2012 8:09 pm
Did you try with tcl8.6 (or default one) and the options EXTRA_FLAGS = -DMPI -DUSE_INTERP_RESULT -DUSE_INTERP_ERRORLINE ? Julien ... Did you try with tcl8.6...
989
Gansmuller
axelgans
Apr 25, 2012 2:22 pm
I just installed tcl8.6 and tried your extra flags, but unfortunately it didn't help. Strangely enough, when I leave out the libraries in the Makefile (leaving...
990
Thomas Vosegaard
vosegaard
Apr 25, 2012 3:26 pm
Hi Axel Where is your tcl.h file located? Try to locate it and add the following to the compilation: -I/path/to/tcl -L/path/to/tcl -ltcl And note that -I...
991
Julien TREBOSC
jtrebosc
Apr 25, 2012 5:55 pm
Something that you could also do is to redirect the make output in a file with &> symbol : make &> compilation.log There might be other errors hidden...
992
Gansmuller
axelgans
Apr 26, 2012 4:12 pm
Hi Julien, the file I uploaded in the files section was generated with this kind of command (make 2> compilation...), nevertheless I just uploaded a new file...
993
Gansmuller
axelgans
Apr 26, 2012 4:21 pm
Hi Thomas, thank you for helping out. My tcl.h file is located in /usr/include/tcl8.5 and the lib files are in /usr/lib I tried again using these lines ...
994
Julien TREBOSC
jtrebosc
Apr 26, 2012 4:31 pm
Your lib file should be in /usr/lib64/ since you try to build 64bit app ? Try to change to that pathway. Julien ... Your lib file should be in /usr/lib64/...
