Re: [gmx-users] gromacs 3.3.3 vs 4.0.3 performance

2009-01-30 Thread Dimitris Dellis
David van der Spoel wrote: Dimitris Dellis wrote: Justin A. Lemkul wrote: Dimitris Dellis wrote: Hi. I run the same (exactly) simulations with v3.3.3 and v4.0.3, on the same 64bit Q6600/DDR2-1066 machine, gcc-4.3.2 ,fftw-3.2. I found that the performance of 4.0.3 is roughly 30% lower than

Re: [gmx-users] gromacs 3.3.3 vs 4.0.3 performance

2009-01-30 Thread David van der Spoel
Dimitris Dellis wrote: Justin A. Lemkul wrote: Dimitris Dellis wrote: Hi. I run the same (exactly) simulations with v3.3.3 and v4.0.3, on the same 64bit Q6600/DDR2-1066 machine, gcc-4.3.2 ,fftw-3.2. I found that the performance of 4.0.3 is roughly 30% lower than 3.3.3 (30% higher hours/ns

Re: [gmx-users] gromacs 3.3.3 vs 4.0.3 performance

2009-01-30 Thread Dimitris Dellis
Justin A. Lemkul wrote: Dimitris Dellis wrote: Hi. I run the same (exactly) simulations with v3.3.3 and v4.0.3, on the same 64bit Q6600/DDR2-1066 machine, gcc-4.3.2 ,fftw-3.2. I found that the performance of 4.0.3 is roughly 30% lower than 3.3.3 (30% higher hours/ns), for few systems (512

Re: [gmx-users] gromacs 3.3.3 vs 4.0.3 performance

2009-01-30 Thread Justin A. Lemkul
Dimitris Dellis wrote: Hi. I run the same (exactly) simulations with v3.3.3 and v4.0.3, on the same 64bit Q6600/DDR2-1066 machine, gcc-4.3.2 ,fftw-3.2. I found that the performance of 4.0.3 is roughly 30% lower than 3.3.3 (30% higher hours/ns), for few systems (512 molecules of 5-15 sites,