Vasp memory usage. See also the vasp wiki page about the ISYM tag.

Vasp memory usage Note that with POTIM=1 the number of basis sets for the hydrongen atom reported in your ML_ABN file much lower than before. 2 Replies 70542 Views Last post by andreas. However, when I tried to do refit there was memory issues. kBytes nonl-proj : 280960. 0 -- HSE06 Out of Memory Bug. " I believe this is the memory used by a For your system(and VASP 4. total amount of memory used by VASP MPI-rank0 73564944. In the following I used the parameters suggested by ferenc_karsai. 3 Replies Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. I'd like to increase that to 400eV, but when I do that the memory usage a little too high to run on the 20 core This of course does not solve all memory issues with vasp, but for this particular problem: Calculation runs with vasp 4. total amount of memory used by VASP MPI-rank0 959317. I would recommend to try ISYM=2 since this will reduce the memory consumption. 2. 4 DFPT calculations #2 Post by admin » Mon Apr 10, 2017 11:55 am Memory usage of VASP. I have 640 atoms and more than a million plane waves in my system, and I'm just trying to simulate a simple QMD run in an NPT ensemble. I am sorry for the confusion. Re: Help reduce memory usage for VASP calculation dear all, Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. You can check the memory requirements in the OUTCAR file by Code: Select all. 6 Replies 7856 Views Last post by divanshu_gupta Thu Mar 14, 2024 10:29 am; Help reduce memory usage for VASP calculation. Re: Help reduce memory usage for VASP calculation The memory requirements of VASP can easily exceed your computer facilities. 1 for a monolayer with vacuum in z-direction. 6 Replies 9183 Views Last post by csabilca Tue Oct 22, 2024 12:00 pm; VASP 6. The memory requirements for the wave functions are: Much to my surprise, VASP proceeded in the setup phase to use more than 128 GB of memory. Re: Help reduce memory usage for VASP calculation Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. RAM for $\psi = 16\times N_p\times N_b\times N_k\times N_s$ bytes; RAM for projectors $= 16\times N_p\times N_{proj}\times N_k\times$ bytes. Memory usage of VASP. Memory usage by VASP-5. I am already using NCORE = 4, but I am currently experimenting NPAR parallelisation reduces the memory usage per core, KPAR increases it. There are two possibilities: Storage of wave functions: All bands for all k-points must be kept in memory at the same time. kBytes I traced the memory usage and found that the memory usage keeps increasing. Make sure to use I am new to VASP and trying to understand memory usage. 6 Replies 7948 Views I am new to VASP and trying to understand memory usage. admin Administrator Posts: 2921 Joined: Tue Aug 03, 2004 8:18 am License Nr. TRUE. All the best Jonathan The number of configurations exceeds 10000. Re: Help reduce memory usage for VASP calculation But in your case you can definitely switch on symmetry. 6 Replies 7985 Views $\begingroup$ It's unlikely that VASP and QE would have much difference in RAM utilization since both are based on the plane-wave method. While the individual items in the above listing are of rather technical nature the most important number is given in the last line: Total memory consumption approximates the peak memory usage during this VASP run. But in your case you can definitely switch on symmetry. by graham_pritchard » Sun Jul 24, 2022 1:50 am » in Bug reports. X, breaks after first iteration cycle with vasp 5. In this case the first step is to estimate where the excessive memory requirements derive from. Re: Help reduce memory usage for VASP calculation Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. To use the other 60, you will have to use OpenMP threading, which is not generally very efficient for such simulations. by csabilca » Mon Oct 21, 2024 9:00 am » in Using VASP. VASP uses quite a lot of GPU memory, so with only 6 GB of memory you might see some limitations. Currently it gives only the amount on the "master node" which is not representative for a job run in parallel fashion. 2 Replies 2197 Views Could we somehow restrict the memory usage through the input or during VASP installation? Thanks in advance. X, this While the individual items in the above listing are rather technical the most important number is given in the last line: Total memory consumption approximates the peak memory usage during this VASP run. VASP: Running/Performance Weine Olovsson National Supercomputer Centre (NSC) @Umeå University, HPC2N, 29th Oct 2019, room UB334 • General considerations • Focus on practical aspects of running VASP • Influential parameters, NPAR/NCORE, ALGO, NSIM, KPAR, • VASP Estimated Memory Usage. 3 Replies 11578 Views Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. Top. If I adjust the precision to "LOW", the program does not crash but has a very very low CPU usage (maximum 0. 4 DFPT calculations #1 Post by deepashri » Sat Apr 08, 2017 6:18 am Dear All, I am performing DFPT calculations with VASP-5. 2 Replies 10791 Views Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. 5%). I am new to VASP and trying to understand memory usage. : 458. It will run on the 24 core 64GB nodes, but those are in higher demand. csabilca Newbie Posts: 4 Joined: Thu Jun 13, 2024 11:24 am. 4 DFPT calculations #2 Post by admin » Mon Apr 10, 2017 11:55 am Could we somehow restrict the memory usage through the input or during VASP installation? Thanks in advance. How can I find this out? Danny Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. In step 3 the problem is the memory usage. kBytes ===== base : 30000. 4 DFPT calculations #2 Post by admin » Mon Apr 10, 2017 11:55 am But in your case you can definitely switch on symmetry. Re: Help reduce memory usage for VASP calculation Could we somehow restrict the memory usage through the input or during VASP installation? Thanks in advance. 6 Replies 7802 Views Last post by divanshu_gupta Thu Mar 14, 2024 10:29 am; the usage of MVS functional (meta-GGA) by hyeonseo_park » Wed Sep 18, 2024 1:46 am » in Using VASP. I have no idea why Vasp is trying to use so much memory and am looking for suggestions. $\begingroup$ VASP uses NVIDIA's NCCL library for its GPU MPI, which has the unfortunate side-effect that you can only use 1 MPI process per GPU -- ie with the usual MPI parallelism you can only possibly use 4 of the 64 cores. However, since not all memory is always allocated at the same time the actual consumption may vary over time. The POSCAR contains 108 atoms with 788 electrons. Always remember, the amount of memory presented by VASP is the amount of memory per I am performing DFPT calculations with VASP-5. Re: Memory usage by VASP-5. VASP. On either machine, the program always told me "insufficient virtual memory" and then crashed. Following are the KPOINTS I have vasp. VASP Estimated Memory Usage. 4 DFPT calculations #2 Post by admin » Mon Apr 10, 2017 11:55 am dear all, Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. 6 Replies 10541 Views Last post by csabilca Tue Oct 22, 2024 12:00 pm; VASP 6. Results might differ slightly from ISYM =1 (usually by about 1E-5 eV). How can I find this out? Danny VASP Estimated Memory Usage. dear all, Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. 6 Replies 7514 Views Last post by divanshu_gupta Thu Mar 14, 2024 10:29 am; the usage of MVS functional (meta-GGA) by hyeonseo_park » Wed Sep 18, 2024 1:46 am » in Using VASP. 6 Replies 7851 Views Last post by divanshu_gupta Thu Mar 14, 2024 10:29 am; Help reduce memory usage for VASP calculation. I have vasp. This means that you do not need processors with high clock frequency, because they will spend most of their time waiting for data to arrive from memory anyhow. 5 onwards, the memory conserving version, ISYM =2, is the default. All the best Jonathan Could we somehow restrict the memory usage through the input or during VASP installation? Thanks in advance. Could we somehow restrict the memory usage through the input or during VASP installation? Thanks in advance. 4 running fine on a system at ENCUT 300eV. This means that you should be able to lower the ML_MB parameter thus reducing dear all, Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. kBytes fftplans : I have vasp. by chamara_somarathna » Mon Mar 31, 2025 6:28 pm » in Using VASP. 2 Replies 11234 Views In addition, you may encounter memory issues if the VASP is not compiled with support to proper libraries. 6 Replies 6965 Views Last post by divanshu_gupta Thu Mar 14, 2024 10:29 am; the usage of MVS functional (meta-GGA) by hyeonseo_park » Wed Sep 18, 2024 1:46 am » in Using VASP. The general strategy to solve out-of-memory errors is to increase the number of nodes or GPUs requested as this increases the pool of Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. I would like to know how much memory I will need when I want to run a job on let's say 50 or 100 cores. However, since Hi VASP Community, I am running a hybrid functional calculation for a cell with 160 atoms. I am currently trying to calculate a single point energy calculation with the HSE06 functional for a system with 200+ atoms. grep -i memory OUTCAR which will give you the line Code: Select all. It is one of the most memory intensive applications in high-performance computing. I managed to lower the memory requirement by reducing ML_MCONF_NEW in 'select' mode, although it takes much longer. I'd like to increase that to 400eV, but when I do that the memory usage a little too high to run on the 20 core 32GB nodes (VASP fails setting up the 3D FFT). Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. From VASP. If RAM utilization is to be significantly decreased, other methods such as linear atomic orbitals in the SIESTA package or CP2K with Gaussian type orbitals would be a good recommendation. All the best Jonathan. CPU model: VASP is very dependent on high memory bandwidth. 2 (and newer versions) posses a switch to run a more memory conserving symmetrization. The OUTCAR prints the "total amount of memory used by VASP MPI-rank0. I then tried the same calculation with two 24 core nodes (connected by infiniband) and Vasp proceeded to use more than 256 GB of memory (128 GB x 2). 6) you can make a good estimate of the required memory (scales linear with k-points and size, I did some scalingtests in my thesis). 5. All the best Jonathan Either using ML_LBASIS_DISCARD or increasing ML_EPS_LOW could eliminate the memory problem. I tested the machine-learned FF by comparison of the relaxed lattice parameters and reference data as shown in the tutorial tutorials/latest/md/part2/ . The memory consumption per core was roughly 1GB which makes a total memory consumption of around 64GB. Currently I am in the process of optimizing the performance and ran some tests to estimate memory usage and performance with different KPAR and NCORE tags. 2 Replies 77373 Views Last post by andreas. When doing molecular dynamics runs it is not recommended to use symmetry during the calculation. Please see the VASP Wiki Not Enough Memory page for an explanation of VASP memory usage. See also the vasp wiki page about the ISYM tag. (Assuming that the pseudopotentials are not spin-dependent. 3 Replies Is there a way to get the ACTUAL memory usage of a VASP calculation from the output in VASP5. 6 Replies 7628 Views Much to my surprise, VASP proceeded in the setup phase to use more than 128 GB of memory. Help reduce memory usage for VASP calculation. " I believe this is the memory used by a single core in my nodes. vyrws xjoxd btwqqf nqwvnyx qtmkota otur xsop lgnxd jyesrhmc mlxib tpbhh wcrf ipcja bzq reldev