running on 16 total cores
distrk: each k-point on 16 cores, 1 groups
distr: one band on 1 cores, 16 groups
using from now: INCAR
vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 243 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.765680687275E+04 0.76568E+04 -0.60649E+05 3168 0.126E+03
DAV: 2 -0.157030744738E+04 -0.92271E+04 -0.90607E+04 3680 0.331E+02
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.42-32000-task00055"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp6.1.1/Linux-x86_64:$LD_LIBRARY_PATH"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 16 "/home/user/MD/TaskServer/Tools/vasp6.1.1/Linux-x86_64/vasp_std"
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp_std 0000000005D3075A Unknown Unknown Unknown
libpthread-2.22.s 00007F705C411C70 Unknown Unknown Unknown
vasp_std 000000000291E1E6 Unknown Unknown Unknown
vasp_std 0000000002448032 mkl_blas_avx2_xdg Unknown Unknown
vasp_std 00000000032E3EE4 Unknown Unknown Unknown
vasp_std 00000000019C3DED dgemv_ Unknown Unknown
vasp_std 00000000006A3E82 Unknown Unknown Unknown
vasp_std 00000000006DD191 Unknown Unknown Unknown
vasp_std 0000000000EAD551 Unknown Unknown Unknown
vasp_std 0000000000F20F3A Unknown Unknown Unknown
vasp_std 0000000001970E48 Unknown Unknown Unknown
vasp_std 000000000044549E Unknown Unknown Unknown
libc-2.22.so 00007F705A518725 __libc_start_main Unknown Unknown
vasp_std 0000000000445329 Unknown Unknown Unknown
*****************************