Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100 Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB 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 SiO C H POSCAR found : 4 types and 404 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 90 x 90 x 90... creating 32 CUFFT plans with grid size 90 x 90 x 90... creating 32 CUFFT plans with grid size 90 x 90 x 90... FFT: planning ... WAVECAR not read Device Memory Info: Total: 12198.4 MB Free: 208.2 MB Used: 11990.1 MB Requested: 408.2 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-task135445" 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 00007F756DF9FC70 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 00007F755E4C5725 __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 00007FC3D92BBC70 Unknown Unknown Unknown linux-vdso.so.1 00007FFFC53FB970 clock_gettime Unknown Unknown libc-2.22.so 00007FC3C98BAAD6 __clock_gettime Unknown Unknown libcuda.so.460.10 00007FC3C4591D7F Unknown Unknown Unknown libcuda.so.460.10 00007FC3C44FC865 Unknown Unknown Unknown libcuda.so.460.10 00007FC3C448F897 Unknown Unknown Unknown libcuda.so.460.10 00007FC3C4490A98 Unknown Unknown Unknown libcuda.so.460.10 00007FC3C4539A8A cuCtxSynchronize Unknown Unknown libcudart.so.10.2 00007FC3D87AA139 Unknown Unknown Unknown libcudart.so.10.2 00007FC3D87E8A19 cudaDeviceSynchro Unknown Unknown vasp_gpu 0000000005413E0A Unknown Unknown Unknown vasp_gpu 00000000006E4A9A Unknown Unknown Unknown vasp_gpu 00000000006D66C3 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 00007FC3C97E1725 __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 00007F9B58890C70 Unknown Unknown Unknown libmpi.so.12 00007F9B49695CFB PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F9B49838243 Unknown Unknown Unknown libmpi.so.12 00007F9B49647F46 Unknown Unknown Unknown libmpi.so.12 00007F9B4964A0BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007F9B4A2C642E mpi_alltoall__ Unknown Unknown vasp_gpu 00000000004A4641 Unknown Unknown Unknown vasp_gpu 0000000000649C4F Unknown Unknown Unknown vasp_gpu 0000000000704B08 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F9B48DB6725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************