Re: [gmx-users] gmx mdrun with gpu

2019-05-06 Thread Szilárd Páll
Share a log file please so we can see the hardware detected, command line options, etc. -- Szilárd On Sun, May 5, 2019 at 3:53 AM Maryam wrote: > Hello Reza > Yes I complied it with GPU and the version of CUDA is 9.1. Any suggestions? > Thanks. > > On Sat., May 4, 2019, 1:45 a.m. Reza

Re: [gmx-users] gmx mdrun with gpu

2019-05-04 Thread Maryam
Hello Reza Yes I complied it with GPU and the version of CUDA is 9.1. Any suggestions? Thanks. On Sat., May 4, 2019, 1:45 a.m. Reza Esmaeeli, wrote: > Hello Maryam, > Have you compiled the gromacs 2019 with GPU? > What version of CUDA do you have? > > - Reza > > On Saturday, May 4, 2019, Maryam

Re: [gmx-users] gmx mdrun with gpu

2019-05-03 Thread Reza Esmaeeli
Hello Maryam, Have you compiled the gromacs 2019 with GPU? What version of CUDA do you have? - Reza On Saturday, May 4, 2019, Maryam wrote: > Dear all, > I want to run a simulation in gromacs 2019 on a system with 1 gpu and 32 > threads. I write this command: gmx mdrun -s md.tpr -v -nb gpu but

[gmx-users] gmx mdrun with gpu

2019-05-03 Thread Maryam
Dear all, I want to run a simulation in gromacs 2019 on a system with 1 gpu and 32 threads. I write this command: gmx mdrun -s md.tpr -v -nb gpu but it seems it does not recognize gpus and it takes long for the simulation to reach its end (-ntmpi ntomp and nt seem not working either). In gromacs