This comparison was indeed performed with standard gromacs mdrun on a single core of the cpu. There, o used the OPLS force field. Which force field would you propose?

Best
Christian

<t>Dear Peter,<br/> <br/> thanks again for your interest. I am using gromacs under Leopard on a macbook pro:<br/> Modellname: MacBook Pro<br/> Modell-Identifizierung: MacBookPro5,1<br/> Prozessortyp: Intel Core 2 Duo<br/> Prozessorgeschwindigkeit: 2.4 GHz<br/> Anzahl der Prozessoren: 1<br/> Gesamtza...

It works, finally! I just installed all from scratch. Testing the performance, I found that when I am using explicit solvent, CUDA is slower than my CPU, whilst it is faster for implicit solvent. Is this reasonable?

Best

Christian

<t>Dear Peter,<br/> <br/> thank you for keeping up with support! Do I have to remove PR2 before installing PR3? What is actually meant with "Install OpenMM". I just unpacked the tar. Do I have to do this in a special place?<br/> Regarding the size of the system: 1483 atoms, and VRAM: 256 MB. Do you ...

Just a follow up. During a fresh Install of Cuda Toolkit, I found that the kext is not installed by default. Now I installed it, but the new error message says: Bus error
Maybe I try it on a Linux machine.

Christian

Thank you Peter for this tip. The CUDA lin path was missing. Unfortunately, now I get a memory allocation error:
cudaMalloc CUDAStream::Allocate failed initialization error
Maybe, the Geforce 9600M GT in my Macbook Pro is the problem?

Christian

I do have the same problem: I installed openmm preview 3 and openmm-gromacs preview 3 according to the directions on my macbook pro, but get the message "OpenMM Platform: Reference". Do I have to invoke mdrun-openmm with a special cuda option?

Christian

I do have the same problem: I installed openmm preview 3 and openmm-gromacs preview 3 according to the directions on my macbook pro, but get the message "OpenMM Platform: Reference". Do I have to invoke mdrun-openmm with a special cuda option?

Christian

Going through the installation steps, I got stuck copying the libOpenMMCuda.dylib, because I cannot find it. Do I have to make this library by myself?

CGH