We have recently installed Rosetta compiled with "make mpilam" that uses a 32-bit gcc based MPICH 1 library and we are having a few troubles. The batch job is submitted via qsub and rosetta.mpilam is executed with the PBS script using mpiexec
1. Core usage: Not all of the processing cores appear to be efficiently used. We have allocated 8 cores per node (#PBS -l nodes=1:ppn=8), but only 2 to 3 processing cores are being used at any given time.
2. Duplicate structures: Within a given instance of rosetta, multiple structures are generated with the same name (S_0002_1511 for example has 2 copies in the aaubq1.out file). This results in 20 to 30 structures in aaubq1.out when only 10 were requested (very small test run). All of the structures with duplicate names appear to be identical. I would expect that the duplicate structures could be solved by adding -seed_offset 1000 , but how do we get rosetta to assign a different model number to each core (S_0001_xxxx to core 0, S_0002_xxxx to core 1, etc.).