Re: [gmx-users] regression tests 4.6.1 with intel 13.0.1

2013-05-03 Thread José Luis Gordillo Ruiz
Thank you for pointing out that. I was using regression test 4.6 Now, I tested 4.6.1 regression tests. single precision is fine. Double precision produced two failed tests: vdwalone: ??--[ 13:21:13 ]--\> $ more checkpot.out comparing energy file reference_d.edr and ener.edr There are 40

Re: [gmx-users] regression tests 4.6.1 with intel 13.0.1

2013-05-03 Thread Mark Abraham
Were you using the 4.6.1 regression test package? Mark On May 3, 2013 7:53 PM, "José Luis Gordillo Ruiz" wrote: > Hi, > > I just built gromacs 4.6.1 with intel compilers 13.0.1 on a machine with > Intel E5 2600 CPUs > > After run the regression tests in single precision, I had two failed tests >

[gmx-users] regression tests 4.6.1 with intel 13.0.1

2013-05-03 Thread José Luis Gordillo Ruiz
Hi, I just built gromacs 4.6.1 with intel compilers 13.0.1 on a machine with Intel E5 2600 CPUs After run the regression tests in single precision, I had two failed tests (coulandvdwtogether and vdwalone). Both of them reported this: "Different warnings in reference.warn and grompp.warn" and t