Running SIRAHff with NAMD3.3.0.1 and constraints

[gejara83]

Dear SIRAHff's developers,

I successfully run the tutorial using NAMD2. However, when I run it using NAMD3, I received a error in the heat step. The error is the next:

"FATAL ERROR: CUDA cuRAND error curandGenerateNormal(gen, gaussrand_x, n, 0, 1) in file src/SequencerCUDAKernel.cu, function langevinVelocitiesBBK2, line 4418".

I search by this error in NAMD's list, and it seems to be related to constraints and CUDASOAintegrate (https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2020-2021/1313.html". When I deleted (actually, let 0 the if condition) the constraints lines or CUDASOAintegrate one, the simulation successfully run.

I run run on a RTX 3060, Driver Version: 565.77, CUDA Version: 12.7.

I would like to report this issue and ask if you found a solution to this.

Thank you in advance.

Gabriel

[SIRAHFF]

Hello Gabriel,

This is the first time in which this type of error has been reported to us. Would you be able to provide us with the conf and log files of the simulation so that we can look at them?

Another question that came up is what happens if you skip the heating and go straight into equilibration. Is the error still present?

In the event that the error persists, could you provide us with the system or a reduced form of the system on which the error occurs so that we may replicate it?

Thank you,

SIRAH Team