[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Dear Shamik, For 250 atoms a single server may not be a good idea. Specially for polymer where low Z elements are there... meaning higher energy cut-off... However, for compact server there are several options. In fact now a days it is possible to have motherboard that supports 4 quadcore processors (e.g. Gigabit / Asus)... on the other hand AMD came out with 12 core processor... so in a single server one can have 4X12=48 cores. Doing a bit of gooling is best way to get the latest info about the hardware. Regards, C. B. Basak 2010/11/1 shamik chakrabarti shamikphy at gmail.com Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101102/e081a5f7/attachment.htm
[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Dear Chandra, Thank you very much for your kind information. 2010/11/2 Chandra Bhanu Basak cbbasak at gmail.com Dear Shamik, For 250 atoms a single server may not be a good idea. Specially for polymer where low Z elements are there... meaning higher energy cut-off... However, for compact server there are several options. In fact now a days it is possible to have motherboard that supports 4 quadcore processors (e.g. Gigabit / Asus)... on the other hand AMD came out with 12 core processor... so in a single server one can have 4X12=48 cores. Doing a bit of gooling is best way to get the latest info about the hardware. Regards, C. B. Basak 2010/11/1 shamik chakrabarti shamikphy at gmail.com Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101102/026ace62/attachment.htm
[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Fewer faster cores are better than more slower ones. Unless the new AMD processors are very different from previous ones (I don't know these 12 core cpus), I'd go for Intel Xeons (6 cores). More important than the number of cores is the memory. Try to get sufficient RAM (eg. 48 GB) And: you will need a good mpi installation ! PS: If anybody has benchmark times for new cpus please report. Am 01.11.2010 19:30, schrieb Chandra Bhanu Basak: Dear Shamik, For 250 atoms a single server may not be a good idea. Specially for polymer where low Z elements are there... meaning higher energy cut-off... However, for compact server there are several options. In fact now a days it is possible to have motherboard that supports 4 quadcore processors (e.g. Gigabit / Asus)... on the other hand AMD came out with 12 core processor... so in a single server one can have 4X12=48 cores. Doing a bit of gooling is best way to get the latest info about the hardware. Regards, C. B. Basak 2010/11/1 shamik chakrabarti shamikphy at gmail.com mailto:shamikphy at gmail.com Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101101/3516b423/attachment.htm
