Re: [gmx-users] grompp segmentation error

2010-01-06 Thread ram bio
Dear Justin, I am having grompp segmentation error only for the drug-enzyme complex tutorial, all other executables are ok, can this occur due to the any other reasons like following the tutorial improperly. Thanks, Ram On Tue, Jan 5, 2010 at 1:24 PM, Justin A. Lemkul wrote: > > > ram bio wrot

Re: [gmx-users] grompp segmentation error

2010-01-05 Thread Justin A. Lemkul
ram bio wrote: Dear Justin, Thanks for the response. Here is the info regarding the cluster where gromacs version 4.0.5 is installed with icc compliers. $ ./configure --prefix=/usr/local/gromacs --enable-mpi --with-fft=fftw2 uname -m = x86_64 uname -r = 2.6.18-128.7.1.el5 uname -s = Linux u

Re: [gmx-users] grompp segmentation error

2010-01-05 Thread ram bio
Dear Justin, Thanks for the response. Here is the info regarding the cluster where gromacs version 4.0.5 is installed with icc compliers. $ ./configure --prefix=/usr/local/gromacs --enable-mpi --with-fft=fftw2 uname -m = x86_64 uname -r = 2.6.18-128.7.1.el5 uname -s = Linux uname -v = #1 SMP Mo

Re: [gmx-users] grompp segmentation error

2010-01-04 Thread Justin A. Lemkul
ram bio wrote: Dear Justin, Thanks for the response. I am using gromacs 4.0.3 version on my PC and 4.0.5 on cluster, I have asked my system admin to provide the details regarding the cluster, whereas for my PC: The info is as follows: 1. The Gromacs version you are using. - 4.0.3 2. The com

Re: [gmx-users] grompp segmentation error

2010-01-04 Thread ram bio
Dear Justin, Thanks for the response. I am using gromacs 4.0.3 version on my PC and 4.0.5 on cluster, I have asked my system admin to provide the details regarding the cluster, whereas for my PC: The info is as follows: 1. The Gromacs version you are using. - 4.0.3 2. The compilers used in inst

Re: [gmx-users] grompp segmentation error

2009-12-31 Thread Justin A. Lemkul
ram bio wrote: Dear Gromacs Users, Iam following Drug/Enzyme complex solvation tutorial by John E. Kerrigan, I am unable to execute the grompp step as per the tutorial, the output of grompp command is as follows: grompp -f minim.mdp -c trp_b4ion.gro -p trp.top -o trp_b4ion.tpr

[gmx-users] grompp segmentation error

2009-12-31 Thread ram bio
Dear Gromacs Users, Iam following Drug/Enzyme complex solvation tutorial by John E. Kerrigan, I am unable to execute the grompp step as per the tutorial, the output of grompp command is as follows: grompp -f minim.mdp -c trp_b4ion.gro -p trp.top -o trp_b4ion.tpr :