Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100 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 217 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: 12198.4 MB Free: 395.2 MB Used: 11803.1 MB Requested: 581.6 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! Device Memory Info: Total: 12198.4 MB Free: 43.2 MB Used: 12155.1 MB Requested: 581.6 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/172.16.0.59-32000-task19801" 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 00007F0DCF115C70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 0000000000701427 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F0DBF63B725 __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 00007FC433FA5C70 Unknown Unknown Unknown linux-vdso.so.1 00007FFD348D6970 clock_gettime Unknown Unknown libc-2.22.so 00007FC4245A4AD6 __clock_gettime Unknown Unknown libcuda.so.460.10 00007FC41F27BD7F Unknown Unknown Unknown libcuda.so.460.10 00007FC41F1E6865 Unknown Unknown Unknown libcuda.so.460.10 00007FC41F179897 Unknown Unknown Unknown libcuda.so.460.10 00007FC41F17AA98 Unknown Unknown Unknown libcuda.so.460.10 00007FC41F223A8A cuCtxSynchronize Unknown Unknown libcudart.so.10.2 00007FC433494139 Unknown Unknown Unknown libcudart.so.10.2 00007FC4334D2A19 cudaDeviceSynchro Unknown Unknown vasp_gpu 0000000005413E0A Unknown Unknown Unknown vasp_gpu 00000000006D659D Unknown Unknown Unknown vasp_gpu 00000000006F6CCB Unknown Unknown Unknown vasp_gpu 0000000001836A49 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FC4244CB725 __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 00007FDB956B2C70 Unknown Unknown Unknown libc-2.22.so 00007FDB85C9D377 ioctl Unknown Unknown libcuda.so.460.10 00007FDB809E7263 Unknown Unknown Unknown libcuda.so.460.10 00007FDB809E93DC Unknown Unknown Unknown libcuda.so.460.10 00007FDB809E94E2 Unknown Unknown Unknown libcuda.so.460.10 00007FDB808F5F7B Unknown Unknown Unknown libcuda.so.460.10 00007FDB80A18E19 Unknown Unknown Unknown libcuda.so.460.10 00007FDB80A19108 Unknown Unknown Unknown libcuda.so.460.10 00007FDB809C9829 Unknown Unknown Unknown libcuda.so.460.10 00007FDB809D49AC Unknown Unknown Unknown libcuda.so.460.10 00007FDB809D560A Unknown Unknown Unknown libcuda.so.460.10 00007FDB809D5A9E Unknown Unknown Unknown libcuda.so.460.10 00007FDB809D5D03 Unknown Unknown Unknown libcuda.so.460.10 00007FDB80888221 Unknown Unknown Unknown libcuda.so.460.10 00007FDB80949EB5 cuDevicePrimaryCt Unknown Unknown libcudart.so.10.2 00007FDB94BAD5E1 Unknown Unknown Unknown libcudart.so.10.2 00007FDB94BA7FEF Unknown Unknown Unknown libcudart.so.10.2 00007FDB94BC9E39 cudaDeviceReset Unknown Unknown vasp_gpu 0000000005412B8E Unknown Unknown Unknown vasp_gpu 0000000000701427 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FDB85BD8725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************