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[求助] VASP計(jì)算GW+BSE最后一步BSE被卡

最近在用VASP計(jì)算GW+BSE，根據(jù)https://www.vasp.at/wiki/index.php/BSE_calculations的教程，已經(jīng)成功復(fù)現(xiàn)出了Si bulk的吸收譜，但最近計(jì)算一個(gè)二維新材料時(shí)，卻死活不給出結(jié)果，前幾步都很順利，唯獨(dú)最后計(jì)算BSE出問題，

INCAR非常簡單：
XXXXXXXXXXXXXX
NBANDS = 128
ISMEAR = 0 ; SIGMA = 0.05
ALGO = BSE

結(jié)果std.out輸出為：
The job XXXXXXXXX is running on XXXXXXXXX
running on 32 total cores
distrk:  each k-point on 32 cores, 1 groups
distr:  one band on 1 cores, 32 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 23 2018 13:42:48) complex

POSCAR found type information on POSCAR  XXXXXXXXX
POSCAR found :  X types and    X 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)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction

The Fermi energy was updated, please check that it is located mid-gap
values below the HOMO (VB) or above the LUMO (CB) will cause erroneous energies
E-fermi :  -1.3158

the WAVEDER file was read successfully
energies w=

responsefunction array rank= 3168
allocating 0 responsefunctions rank=  3168
Doing          0  frequencies on each core in blocks of          0
reading now WFULL0001.tmp
reading now WFULL0002.tmp
reading now WFULL0003.tmp
reading now WFULL0004.tmp
reading now WFULL0005.tmp
reading now WFULL0006.tmp
reading now WFULL0007.tmp
reading now WFULL0008.tmp
reading now WFULL0009.tmp
reading now WFULL0010.tmp
reading now WFULL0011.tmp
reading now WFULL0012.tmp
reading now WFULL0013.tmp
reading now WFULL0014.tmp
reading now WFULL0015.tmp
reading now WFULL0016.tmp
reading now WFULL0017.tmp
reading now WFULL0018.tmp
reading now WFULL0019.tmp
reading now WFULL0020.tmp
reading now WFULL0021.tmp
reading now WFULL0022.tmp
reading now WFULL0023.tmp
reading now WFULL0024.tmp

std.err為
[36m
---------------------------------------------------
Loading VASP-5.4.4:
VASP_FROM=cle6.05_intel18.0.1.163 (build)
VASP_USE=_scalapack (compilation)
--------------------------------------------------- [0m
mem-bind=LOC - nid04953, task 12 12 [42144]: mask 0x1 set
mem-bind=LOC - nid04953, task  4  4 [42136]: mask 0x1 set
mem-bind=LOC - nid04953, task  6  6 [42138]: mask 0x1 set
mem-bind=LOC - nid04953, task  7  7 [42139]: mask 0x2 set
mem-bind=LOC - nid04953, task 14 14 [42146]: mask 0x1 set
mem-bind=LOC - nid04953, task 21 21 [42153]: mask 0x2 set
mem-bind=LOC - nid04953, task  8  8 [42140]: mask 0x1 set
mem-bind=LOC - nid04953, task 16 16 [42148]: mask 0x1 set
mem-bind=LOC - nid04953, task 18 18 [42150]: mask 0x1 set
mem-bind=LOC - nid04953, task 22 22 [42154]: mask 0x1 set
mem-bind=LOC - nid04953, task 10 10 [42142]: mask 0x1 set
mem-bind=LOC - nid04953, task 17 17 [42149]: mask 0x2 set
mem-bind=LOC - nid04953, task 27 27 [42159]: mask 0x2 set
mem-bind=LOC - nid04953, task 28 28 [42160]: mask 0x1 set
mem-bind=LOC - nid04953, task 31 31 [42163]: mask 0x2 set
mem-bind=LOC - nid04953, task  2  2 [42134]: mask 0x1 set
mem-bind=LOC - nid04953, task  9  9 [42141]: mask 0x2 set
mem-bind=LOC - nid04953, task 15 15 [42147]: mask 0x2 set
mem-bind=LOC - nid04953, task 24 24 [42156]: mask 0x1 set
mem-bind=LOC - nid04953, task  0  0 [42132]: mask 0x1 set
mem-bind=LOC - nid04953, task  5  5 [42137]: mask 0x2 set
mem-bind=LOC - nid04953, task 20 20 [42152]: mask 0x1 set
mem-bind=LOC - nid04953, task 26 26 [42158]: mask 0x1 set
mem-bind=LOC - nid04953, task 29 29 [42161]: mask 0x2 set
mem-bind=LOC - nid04953, task 13 13 [42145]: mask 0x2 set
mem-bind=LOC - nid04953, task 19 19 [42151]: mask 0x2 set
mem-bind=LOC - nid04953, task 23 23 [42155]: mask 0x2 set
mem-bind=LOC - nid04953, task 11 11 [42143]: mask 0x2 set
mem-bind=LOC - nid04953, task 25 25 [42157]: mask 0x2 set
mem-bind=LOC - nid04953, task  3  3 [42135]: mask 0x2 set
mem-bind=LOC - nid04953, task 30 30 [42162]: mask 0x1 set
mem-bind=LOC - nid04953, task  1  1 [42133]: mask 0x2 set
srun: error: nid04953: tasks 0-31: Killed
srun: Terminating job step XXXXXXXXX
srun: Force Terminated job step XXXXXXXXX

且，無論用1個(gè)，2個(gè)，4個(gè)nodes，都無法完成計(jì)算
terminal上顯示：
NonZeroEx
不知道上面的NonZeroEx代表什么？

足足被卡了兩個(gè)星期，各種嘗試參數(shù)，都無法完成計(jì)算

還請遇到類似問題的同仁不吝賜教，小弟先行謝過

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長槍一橫花飄零，松風(fēng)追月伴我行。無雙人間世如夢，傾奇萬世永留名。

1樓 2020-01-02 17:09:29

已閱關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

lqm070

鐵桿木蟲 (著名寫手)

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那不是給出警告了嗎？改了不行嗎

發(fā)自小木蟲Android客戶端

贊一下

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2樓2020-01-03 07:01:20