Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100 Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on 1 cores, 3 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C Ru POSCAR found : 2 types and 244 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 108 x 150 x 84... creating 32 CUFFT plans with grid size 108 x 150 x 84... creating 32 CUFFT plans with grid size 108 x 150 x 84... FFT: planning ... WAVECAR not read Device Memory Info: Total: 16280.9 MB Free: 33.8 MB Used: 16247.1 MB Requested: 31.1 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! Device Memory Info: Total: 16280.9 MB Free: 33.8 MB Used: 16247.1 MB Requested: 31.1 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task07819" export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64" "/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu" forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_gpu 0000000005445AD4 Unknown Unknown Unknown libpthread-2.22.s 00007FEBFCEE3C70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 00000000007020E5 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FEBED409725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp_gpu 0000000005445D70 Unknown Unknown Unknown libpthread-2.22.s 00007F637DF5FC70 Unknown Unknown Unknown libmpi.so.12 00007F636ED64CF0 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F636EF083D0 Unknown Unknown Unknown libmpi.so.12 00007F636ED0FC23 Unknown Unknown Unknown libmpi.so.12 00007F636ED146E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 00007F636F994FF1 mpi_allreduce_ Unknown Unknown vasp_gpu 00000000004A7E64 Unknown Unknown Unknown vasp_gpu 0000000000702D67 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F636E485725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp_gpu 0000000005445D70 Unknown Unknown Unknown libpthread-2.22.s 00007F7AFBA29C70 Unknown Unknown Unknown libc-2.22.so 00007F7AEC017B47 munmap Unknown Unknown libcuda.so.460.10 00007F7AE6C41CC6 Unknown Unknown Unknown libcuda.so.460.10 00007F7AE6C0099A Unknown Unknown Unknown libcuda.so.460.10 00007F7AE6CC1EB5 cuDevicePrimaryCt Unknown Unknown libcudart.so.10.2 00007F7AFAF245E1 Unknown Unknown Unknown libcudart.so.10.2 00007F7AFAF1EFEF Unknown Unknown Unknown libcudart.so.10.2 00007F7AFAF40E39 cudaDeviceReset Unknown Unknown vasp_gpu 0000000005412B8E Unknown Unknown Unknown vasp_gpu 00000000007020E5 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F7AEBF4F725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************