Hi, My first guess is that the implementation of PLUMED doesn't support this. Does a normal non-PLUMED simulation run correctly when called in this manner?
Mark On Wed, Aug 2, 2017 at 9:55 AM Albert <mailmd2...@gmail.com> wrote: > Hello, > > I am trying to run Gromacs with the following command line: > > > mpirun -np 4 gmx_mpi mdrun -v -g 7.log -s 7.tpr -x 7.xtc -c 7.gro -e > 7.edr -plumed plumed.dat -ntomp 2 -gpu_id 0123 > > but it always failed with the following messages: > > Running on 1 node with total 24 cores, 48 logical cores, 4 compatible GPUs > Hardware detected on host cudaC.europe.actelion.com (the node of MPI > rank 0): > CPU info: > Vendor: GenuineIntel > Brand: Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz > SIMD instructions most likely to fit this hardware: AVX2_256 > SIMD instructions selected at GROMACS compile time: AVX2_256 > GPU info: > Number of GPUs detected: 4 > #0: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC: no, stat: > compatible > #1: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC: no, stat: > compatible > #2: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC: no, stat: > compatible > #3: NVIDIA GeForce GTX TITAN X, compute cap.: 5.2, ECC: no, stat: > compatible > > Reading file 7.tpr, VERSION 5.1.3 (single precision) > Changing nstlist from 20 to 40, rlist from 1.02 to 1.08 > > Using 4 MPI processes > Using 2 OpenMP threads per MPI process > > On host cudaC.europe.actelion.com 4 compatible GPUs are present, with > IDs 0,1,2,3 > On host cudaC.europe.actelion.com 4 GPUs auto-selected for this run. > Mapping of GPU IDs to the 4 PP ranks in this node: 0,1,2,3 > > > ------------------------------------------------------- > Program gmx mdrun, VERSION 5.1.3 > Source code file: > /home/albert/Downloads/gromacs/gromacs-5.1.3/src/gromacs/mdlib/nbnxn_cuda/ > nbnxn_cuda_data_mgmt.cu, > line: 403 > > Fatal error: > cudaCreateTextureObject on nbfp_texobj failed: invalid argument > > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > Does anybody have any idea what's happening? > > THX a lot. > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.