Re: [gmx-users] New maintenance release: gromacs-4.5.4

making a shared object; recompile with -fPIC /apps/fftw3/lib/libfftw3f.a: could not read symbols: Bad value However, it works fine for gromacs 4.5.3. Can anyone help? Ye MEI 2011-03-22 From： Rossen Apostolov Date： 2011-03-22 03:24:55 To： Discussion list for GROMACS development; Discuss

[gmx-users] failure during compiling gromacs 4.5.5

Dear Gromacs users, I am trying to install gromacs on my cluster using Intel Compiler 11.1.072 and FFTW3. But I met the following error message icc -DHAVE_CONFIG_H -I. -I../../../src -I/usr/include/libxml2 -I../../../include -I/usr/local/include -xHOST -I/home/users/ymei/software/fftw3/intel/i

Re: Re: [gmx-users] failure during compiling gromacs 4.5.5

r curiosity, what are the issues with the Intel Compiler 2011 (I assume that's 12.x) + OpenMPI? Cheers, -- Szilárd On Mon, Oct 24, 2011 at 4:53 PM, Ye MEI wrote: > Dear Gromacs users, > > I am trying to install gromacs on my cluster using Intel Compiler 11.1.072 > and FFTW3. Bu

Re: [gmx-users] Cuda not detected

try nvidia-smi -a to see whether the GPU card has been correctly configured. This happens on my GPU node. Every time I reboot the computer, I must reconfigure the GPU cards with "nvidia-smi -a" using root account. Ye 2011-11-17 From： Andrzej Rzepiela Date： 2011-11-17 21:01:07 To： gmx-use

[gmx-users] QM/MM tutorial available?

Dear Gromacs users, Is there any QM/MM tutorials for gromacs 3.3.3 or 4.0.5 available on line? I cannot find any tutorials that run smoothly with either 3.3.3 or 4.0.5. Thank you in advance. Ye MEI ___ gmx-users mailing listgmx-users@gromacs.org

[gmx-users] a bug in GMXRC.bash

Dear Gromacs developers, I noticed that the GMXRC.bash has been updated in gromacs 4.5.2, which leads to a wrong manipulation to the LD_LIBRARY_PATH variable. The leading colon is missing, when exporting this variable for the first time. 2010-11-08 Ye MEI -- gmx-users mailing list

Re: Re: [gmx-users] a bug in GMXRC.bash

But later LD_LIBRARY_PATH is redefined as LD_LIBRARY_PATH=${GMXLDLIB}${LD_LIBRARY_PATH} without a colon between ${GMXLDLIB} and ${LD_LIBRARY_PATH} Ye MEI 2010-11-08 From: Roland Schulz Date: 2010-11-08 15:31:24 To: Discussion list for GROMACS users CC: Subject: Re: [gmx-users] a

[gmx-users] question about simualtion of CNT from a rookie

moved the constraint, and tried to run a long time simulation under NPT, the whole system exploded in several ps. I have not figured out what was wrong in my calculation. Can anyone give me a suggestion? Ye MEI -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listi