Posted September 28, 2017 So I have a laptop that I use for Chemistry simulations, and is so slow. The programs I use is gaussian and chemcraft. Take days to do a molecular simulation, and I always wonder if I could speed up by building a new PC for that. What you guys recommend me for those programs. Says a chemistry professor who doesn't know about computer hardware. Ideal budget. 1000$ USD, can overbudget but needs a good reason for it. No case is needed he can recicle a old one that he have from his father. Even myself don't know if this build needs much ram. like 16 or 32. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 Which rig are you using already? For a reference point. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 Author Just now, Kiani said: Which rig are you using already? For a reference point. It doesn't matter, he says is a old laptop, if you haven't notice yet this is a build recomendation for my professor of chemestry, just for the sake of helping him, lets assume he doesn't have a computer and need one for molecular simulation. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 I happen to work in higher ed and have a little experience with these types of programs. Gaussian can work on GPUs if needed, so you could build a rig similar to a mining rig for maximum power with a few GPUs. It's not a simple setup but it may be the best option. I think that would need to run in Linux, though. We have an HPC that runs things like this. Chemcraft isn't optimized for GPUs, and unfortunately they don't provide a lot of information on how it runs or even what the minimum specs are. It is optimized for Windows though. If you want to run both of these on one system I personally would recommend finding a used Workstation class system with a higher core count Xeon (6+ with hyper threading). I would expect that you'd need to upgrade the RAM and add an SSD for boot (most used workstations do not come with SSDs, though YMMV). It may be possible to dual boot Windows and Linux, put a higher end video card in and run Gaussian on the GPU through Linux and Chemcraft on windows as needed. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 This might be a good starting point: https://www.newegg.com/Product/Product.aspx?Item=9SIA68F5256685&cm_re=hp_z420-_-1VK-001E-09ED2-_-Product Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 Author 1 minute ago, argyle said: I happen to work in higher ed and have a little experience with these types of programs. Gaussian can work on GPUs if needed, so you could build a rig similar to a mining rig for maximum power with a few GPUs. It's not a simple setup but it may be the best option. I think that would need to run in Linux, though. We have an HPC that runs things like this. Chemcraft isn't optimized for GPUs, and unfortunately they don't provide a lot of information on how it runs or even what the minimum specs are. It is optimized for Windows though. If you want to run both of these on one system I personally would recommend finding a used Workstation class system with a higher core count Xeon (6+ with hyper threading). I would expect that you'd need to upgrade the RAM and add an SSD for boot (most used workstations do not come with SSDs, though YMMV). It may be possible to dual boot Windows and Linux, put a higher end video card in and run Gaussian on the GPU through Linux and Chemcraft on windows as needed. Thanks, very helpful. I came across with this slideshow from nvidia, and they mentioned "Active GPU acceleration projects" and gamess, and if i remember correctly, chemcraft use that right? I was thinking about this build https://pcpartpicker.com/list/2ZkKvV, heavily gpu bounded but not a mediocre and good multi-core tasking processor. and If those programs dont use a lot of ram. like photoshop or sony vegas. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 28, 2017 Author Hey @argyle and @Kiani, What do you guys think? I also call for help @STRMfrmXMN, @deXxterlab97, @Dackzy, @nerdslayer1, and @herman mcpootis. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 30, 2017 Author Last resource, I call @DocSwag for a hand. What do you think about this? Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 30, 2017 7 minutes ago, Antony Leung said: Last resource, I call @DocSwag for a hand. What do you think about this? Do you know much about what these programs like? From some quick googling gaussian seems to be able to take advantage of lots of cores and seems to be able to be gpu accelerated (considering they mainly mention Nvidia GPUs though I'm guessing amd isn't a great option). However, I'm still unsure if Gaussian likes Ryzen and whether or not it would prefer a quadro. Unfortunately though I can't find much info for chemcraft. Make sure to quote me or tag me when responding to me, or I might not know you replied! Examples: Do this: Quote And make sure you do it by hitting the quote button at the bottom left of my post, and not the one inside the editor! Or this: @DocSwag Buy whatever product is best for you, not what product is "best" for the market. Interested in computer architecture? Still in middle or high school? P.M. me! I love computer hardware and feel free to ask me anything about that (or phones). I especially like SSDs. But please do not ask me anything about Networking, programming, command line stuff, or any relatively hard software stuff. I know next to nothing about that. Compooters: Spoiler Desktop: Spoiler CPU: i7 6700k, CPU Cooler: be quiet! Dark Rock Pro 3, Motherboard: MSI Z170a KRAIT GAMING, RAM: G.Skill Ripjaws 4 Series 4x4gb DDR4-2666 MHz, Storage: SanDisk SSD Plus 240gb + OCZ Vertex 180 480 GB + Western Digital Caviar Blue 1 TB 7200 RPM, Video Card: EVGA GTX 970 SSC, Case: Fractal Design Define S, Power Supply: Seasonic Focus+ Gold 650w Yay, Keyboard: Logitech G710+, Mouse: Logitech G502 Proteus Spectrum, Headphones: B&O H9i, Monitor: LG 29um67 (2560x1080 75hz freesync) Home Server: Spoiler CPU: Pentium G4400, CPU Cooler: Stock, Motherboard: MSI h110l Pro Mini AC, RAM: Hyper X Fury DDR4 1x8gb 2133 MHz, Storage: PNY CS1311 120gb SSD + two Segate 4tb HDDs in RAID 1, Video Card: Does Intel Integrated Graphics count?, Case: Fractal Design Node 304, Power Supply: Seasonic 360w 80+ Gold, Keyboard+Mouse+Monitor: Does it matter? Laptop (I use it for school): Spoiler Surface book 2 13" with an i7 8650u, 8gb RAM, 256 GB storage, and a GTX 1050 And if you're curious (or a stalker) I have a Just Black Pixel 2 XL 64gb Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 30, 2017 Author 7 minutes ago, DocSwag said: Do you know much about what these programs like? Unfortunately, no. He did told me some clues, like gauss, take the calculations of the molecules, and chem renders or makes a 3D representation of it. So my guess is gauss likes both but is gpu bounded and chem gpu. So with that build of 1000$ is still viable? Last time he talk to me, he says he can 1500$. So this one should be ideal right? Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 30, 2017 4 minutes ago, Antony Leung said: Unfortunately, no. He did told me some clues, like gauss, take the calculations of the molecules, and chem renders or makes a 3D representation of it. So my guess is gauss likes both but is gpu bounded and chem gpu. So with that build of 1000$ is still viable? Last time he talk to me, he says he can 1500$. So this one should be ideal right? Those two look ok to me. Of course, I can't be 100% certain as it's possible they like quadros more but assuming they don't hate Ryzen and GeForce is better for them both look good Make sure to quote me or tag me when responding to me, or I might not know you replied! Examples: Do this: Quote And make sure you do it by hitting the quote button at the bottom left of my post, and not the one inside the editor! Or this: @DocSwag Buy whatever product is best for you, not what product is "best" for the market. Interested in computer architecture? Still in middle or high school? P.M. me! I love computer hardware and feel free to ask me anything about that (or phones). I especially like SSDs. But please do not ask me anything about Networking, programming, command line stuff, or any relatively hard software stuff. I know next to nothing about that. Compooters: Spoiler Desktop: Spoiler CPU: i7 6700k, CPU Cooler: be quiet! Dark Rock Pro 3, Motherboard: MSI Z170a KRAIT GAMING, RAM: G.Skill Ripjaws 4 Series 4x4gb DDR4-2666 MHz, Storage: SanDisk SSD Plus 240gb + OCZ Vertex 180 480 GB + Western Digital Caviar Blue 1 TB 7200 RPM, Video Card: EVGA GTX 970 SSC, Case: Fractal Design Define S, Power Supply: Seasonic Focus+ Gold 650w Yay, Keyboard: Logitech G710+, Mouse: Logitech G502 Proteus Spectrum, Headphones: B&O H9i, Monitor: LG 29um67 (2560x1080 75hz freesync) Home Server: Spoiler CPU: Pentium G4400, CPU Cooler: Stock, Motherboard: MSI h110l Pro Mini AC, RAM: Hyper X Fury DDR4 1x8gb 2133 MHz, Storage: PNY CS1311 120gb SSD + two Segate 4tb HDDs in RAID 1, Video Card: Does Intel Integrated Graphics count?, Case: Fractal Design Node 304, Power Supply: Seasonic 360w 80+ Gold, Keyboard+Mouse+Monitor: Does it matter? Laptop (I use it for school): Spoiler Surface book 2 13" with an i7 8650u, 8gb RAM, 256 GB storage, and a GTX 1050 And if you're curious (or a stalker) I have a Just Black Pixel 2 XL 64gb Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted September 30, 2017 Author 5 minutes ago, DocSwag said: Those two look ok to me. Of course, I can't be 100% certain as it's possible they like quadros more but assuming they don't hate Ryzen and GeForce is better for them both look good Sure, but again the problem is money. Indeed would be perfect a P100 for his build and xeon cores, but again money. Something that I forgot, to ask him is ram. I dont know if 16 would be enough, Im thinking like those programs of rendering videos, they tend to like more 32 GB. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 1, 2017 On 9/28/2017 at 2:55 PM, Antony Leung said: @deXxterlab97 When you're out of the loop.. CPU: I5 4590 Motherboard: ASROCK H97 Pro4 Ram: XPG 16gb v2.0 4x4 kit GPU: Gigabyte GTX 970 PSU: EVGA 550w Supernova G2 Storage: 128 gb Sandisk SSD + 525gb Mx300 SSD Cooling: Be Quiet! Shadow Rock LP Case: Zalman T2 Sound: Logitech Z506 5.1 Mouse: Razer Deathadder Chroma Keyboard: DBPower LED Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 1, 2017 1 hour ago, Antony Leung said: Sure, but again the problem is money. Indeed would be perfect a P100 for his build and xeon cores, but again money. Something that I forgot, to ask him is ram. I dont know if 16 would be enough, Im thinking like those programs of rendering videos, they tend to like more 32 GB. All I can tell you is I saw that Gaussian said that you should have 4gb ram per processor. However, I'm not sure if by processor it's referring to individual cores or actual individual CPUs 13 minutes ago, Moress said: When you're out of the loop.. Press F to pay respects Make sure to quote me or tag me when responding to me, or I might not know you replied! Examples: Do this: Quote And make sure you do it by hitting the quote button at the bottom left of my post, and not the one inside the editor! Or this: @DocSwag Buy whatever product is best for you, not what product is "best" for the market. Interested in computer architecture? Still in middle or high school? P.M. me! I love computer hardware and feel free to ask me anything about that (or phones). I especially like SSDs. But please do not ask me anything about Networking, programming, command line stuff, or any relatively hard software stuff. I know next to nothing about that. Compooters: Spoiler Desktop: Spoiler CPU: i7 6700k, CPU Cooler: be quiet! Dark Rock Pro 3, Motherboard: MSI Z170a KRAIT GAMING, RAM: G.Skill Ripjaws 4 Series 4x4gb DDR4-2666 MHz, Storage: SanDisk SSD Plus 240gb + OCZ Vertex 180 480 GB + Western Digital Caviar Blue 1 TB 7200 RPM, Video Card: EVGA GTX 970 SSC, Case: Fractal Design Define S, Power Supply: Seasonic Focus+ Gold 650w Yay, Keyboard: Logitech G710+, Mouse: Logitech G502 Proteus Spectrum, Headphones: B&O H9i, Monitor: LG 29um67 (2560x1080 75hz freesync) Home Server: Spoiler CPU: Pentium G4400, CPU Cooler: Stock, Motherboard: MSI h110l Pro Mini AC, RAM: Hyper X Fury DDR4 1x8gb 2133 MHz, Storage: PNY CS1311 120gb SSD + two Segate 4tb HDDs in RAID 1, Video Card: Does Intel Integrated Graphics count?, Case: Fractal Design Node 304, Power Supply: Seasonic 360w 80+ Gold, Keyboard+Mouse+Monitor: Does it matter? Laptop (I use it for school): Spoiler Surface book 2 13" with an i7 8650u, 8gb RAM, 256 GB storage, and a GTX 1050 And if you're curious (or a stalker) I have a Just Black Pixel 2 XL 64gb Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 1, 2017 2 minutes ago, DocSwag said: Press F to pay respects F CPU: I5 4590 Motherboard: ASROCK H97 Pro4 Ram: XPG 16gb v2.0 4x4 kit GPU: Gigabyte GTX 970 PSU: EVGA 550w Supernova G2 Storage: 128 gb Sandisk SSD + 525gb Mx300 SSD Cooling: Be Quiet! Shadow Rock LP Case: Zalman T2 Sound: Logitech Z506 5.1 Mouse: Razer Deathadder Chroma Keyboard: DBPower LED Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 2, 2017 I would still suggest looking at an off-lease Z series workstation and adding a higher powered GPU if you think you can run it that way. A lot depends on the optimization of the software and the OS settings. We generally run simulation software like those on higher core count Xeon with hyper threading enabled and a mid-range workstation GPU. Truthfully while building might be fun it's probably a lot easier to use a workstation class machine with a longer expected lifespan and much easier hardware support (anyplace can get HP replacement parts easy and there are lots of them, plus they make troubleshooting easy with their own hardware testing). Plus since workstation systems usually get cycled out after a 3 year lease you can get really good machines for very little money. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 3, 2017 On 2017-09-28 at 12:55 PM, Antony Leung said: Hey @argyle and @Kiani, What do you guys think? I also call for help @STRMfrmXMN, @deXxterlab97, @Dackzy, @nerdslayer1, and @herman mcpootis. i would suggest looking at old high core count XEON servers and a used Quadro GPUs. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 4, 2017 Author On 10/2/2017 at 9:25 PM, nerdslayer1 said: i would suggest looking at old high core count XEON servers and a used Quadro GPUs. Which quadro gpus? I'm lost on that. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
Posted October 5, 2017 The wikipedia page for Quadro shows a table that gives you an approximate consumer card to compare: https://en.wikipedia.org/wiki/Nvidia_Quadro For instance, a Quadro P6000 is closest to a Titan XP in the consumer space. It will give you an idea of the rough power to compare to a consumer card and you'll be able to look at pricing (and even looking at used Xeon workstations) and compare it. Link to comment Share on other sites More sharing options... Link to post Share on other sites More sharing options...
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