Re: [QE-users] Quantum-ESPRESSO test run using GPU

Dear Dr. Cantele, which of the two GPU enabled versions of QE are you testing? I'm a bit confused by your error message. A quick google search pointed me to the old qe-gpu-plugin (https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93=something+went+wrong+inside+query_gpu_specs=) developed

Re: [QE-users] Quantum-ESPRESSO test run using GPU

Dear Dr. Cantele, which of the two GPU enabled versions of QE are you testing? I'm a bit confused by your error message. A quick google search pointed me to the old qe-gpu-plugin (https://github.com/fspiga/qe-gpu-plugin/search?utf8=%E2%9C%93=something+went+wrong+inside+query_gpu_specs=) developed

Re: [QE-users] obsolete mailing list on website

On Mon, Mar 12, 2018 at 6:42 PM, Paolo Giannozzi wrote: (the text in the main body of the page was instead updated no later than a > few days ago) > but of course not on 29 March 2018 as written at the end of the page! > > On Mon, Mar 12, 2018 at 6:24 PM, Ye Luo

Re: [QE-users] obsolete mailing list on website

On Mon, Mar 12, 2018 at 6:42 PM, Paolo Giannozzi wrote: (the text in the main body of the page was instead updated no later than a > few days ago) > but of course not on 29 March 2018 as written at the end of the page! > > On Mon, Mar 12, 2018 at 6:24 PM, Ye Luo

Re: [QE-users] obsolete mailing list on website

I am afraid that nobody knows any longer how to do that (the text in the main body of the page was instead updated no later than a few days ago). Since the new web site is hopefully going online soon, I think it is wiser to spend time on it than on the old one. Sorry for the inconvenient. Paolo

Re: [QE-users] obsolete mailing list on website

I am afraid that nobody knows any longer how to do that (the text in the main body of the page was instead updated no later than a few days ago). Since the new web site is hopefully going online soon, I think it is wiser to spend time on it than on the old one. Sorry for the inconvenient. Paolo

[QE-users] obsolete mailing list on website

Hi QE website maintainers, On the left side of http://www.quantum-espresso.org/forum. The three mailing listed are not up-to-date. Please mark them obsolete and add the new ones. Best, Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory

[QE-users] obsolete mailing list on website

Hi QE website maintainers, On the left side of http://www.quantum-espresso.org/forum. The three mailing listed are not up-to-date. Please mark them obsolete and add the new ones. Best, Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory

[QE-users] Adding zero weight k-point in hybrid functional calculation

Hi all, When I used hybrid functional, there were some results I couldn't understand. When I added 8 extra k-points with weight 0, the total energy doesn't change. This is good. However, the eigenvalues for the zero weight k-points are very different from the ones having weights, almost by 10 eV.

[QE-users] Adding zero weight k-point in hybrid functional calculation

Hi all, When I used hybrid functional, there were some results I couldn't understand. When I added 8 extra k-points with weight 0, the total energy doesn't change. This is good. However, the eigenvalues for the zero weight k-points are very different from the ones having weights, almost by 10 eV.

[QE-users] Quantum-ESPRESSO test run using GPU

Dear all, I would like to test Quantum-ESPRESSO using GPU. I think I’m not properly executing the running command, because I encounter errors like: *** ERROR *** something went wrong inside query_gpu_specs! (rank 0)--- Primary job terminated

[QE-users] Quantum-ESPRESSO test run using GPU

Dear all, I would like to test Quantum-ESPRESSO using GPU. I think I’m not properly executing the running command, because I encounter errors like: *** ERROR *** something went wrong inside query_gpu_specs! (rank 0)--- Primary job terminated

[QE-users] Defining a radical

Dear all, I'm not sure about the parameters you have to specify when you want to perform a (relax) calculation on a radical. For example, I want to perform a relax calculation on an ethyl radical. I don't find a lot of information about it in the manual/archives, but from the things I found I

[QE-users] Defining a radical

Dear all, I'm not sure about the parameters you have to specify when you want to perform a (relax) calculation on a radical. For example, I want to perform a relax calculation on an ethyl radical. I don't find a lot of information about it in the manual/archives, but from the things I found I

Re: [QE-users] ERROR(FoX) when executing crossing nodes

Sorry. I though I had addressed my post *ONLY* to an Italian colleague … Multitasking is killing me … SB > On 12 Mar 2018, at 10:36, Paolo Giannozzi wrote: > > For non-italian speakers: "Can't we solve with an initial check and if the > filesystem is not shared we read

Re: [QE-users] ERROR(FoX) when executing crossing nodes

Sorry. I though I had addressed my post *ONLY* to an Italian colleague … Multitasking is killing me … SB > On 12 Mar 2018, at 10:36, Paolo Giannozzi wrote: > > For non-italian speakers: "Can't we solve with an initial check and if the > filesystem is not shared we read

Re: [QE-users] ERROR(FoX) when executing crossing nodes

For non-italian speakers: "Can't we solve with an initial check and if the filesystem is not shared we read everything from a single node?" Maybe: there is a check I wrote some time that should report whether the filesystem is visible to all processors or not. The check is however never used and

Re: [QE-users] ERROR(FoX) when executing crossing nodes

For non-italian speakers: "Can't we solve with an initial check and if the filesystem is not shared we read everything from a single node?" Maybe: there is a check I wrote some time that should report whether the filesystem is visible to all processors or not. The check is however never used and

Re: [QE-users] ERROR(FoX) when executing crossing nodes

Dear Duc-Long You are may be  using a file system which is not shared between all nodes. There in an issue in current implementation in using such filesystems which will be hopefully solved in the next future. For the time being you can compile QE  running the use configure script with the