Dear all, This is my first time here. I apologize if I am not aware any rules for posting a new message.
I was testing Gromacs on two servers, one server has AMD Opteron processor (Server 1), and the other has Intel Xeon processor (Server 2). The simulation system that I tried is the lysozyme system from the online tutorial (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/). Briefly, it has a lysozyme in 10824 water, and 8 Cl-. Box size is around 6.99 nm. I finished all the preparation steps advised by the tutorials, and tested the final NPT production runs on two servers, using the same final input file "md_0_1.tpr". It is strange that the results from Server 1 (AMD) has higher potential energy than the results from Server2 (Intel), specifically, results from Server1 (AMD) has higher "Coulomb-(SR)" than Server2 (Intel) ( ~ -5.5*10^5 .vs. ~ -5.7*10^5 kj/mol ). I was wondering if anyone could give me any suggestions about what could be the reasons causing this discrepancy. Some additional information: 1). Jobs run on my local computer, which also has Intel CPUs (Intel(R) Xeon(R) CPU E5620 @ 2.40GHz), reported the same results as the Server2 (Intel(R) Xeon(R) CPU X7550 @ 2.00GHz). 2). All installations (Gromacs and OpenMPI) on Server 1 and 2 were compiled independently, but with the same arguments. I understand that the information I provided may not be sufficient. If I should provide more specific information, please let me know. Any help will be highly appreciated! Thanks, Jianqing To the extent this electronic communication or any of its attachments contain information that is not in the public domain, such information is considered by MedImmune to be confidential and proprietary. This communication is expected to be read and/or used only by the individual(s) for whom it is intended. If you have received this electronic communication in error, please reply to the sender advising of the error in transmission and delete the original message and any accompanying documents from your system immediately, without copying, reviewing or otherwise using them for any purpose. Thank you for your cooperation. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
