²é¿´: 1836  |  »Ø¸´: 23
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß Ð¡Ä¾³æÓÚ µÄ 83 ¸ö½ð±Ò £¬»ØÌû¾ÍÁ¢¼´»ñµÃ 1 ¸ö½ð±Ò£¬Ã¿ÈËÓÐ 1 ´Î»ú»á

Сľ³æÓÚ

½ð³æ (ÕýʽдÊÖ)


[½»Á÷] vasp 6.4.3 ÔËÐгö´í LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1

½ñÌì±àÒëÁËvasp6.4.3, epyc 9654 cpu£¬ubuntu 24.04 serverϵͳ¡£ ±àÒëºÃºó£¬Ò»ÔËÐоͳöÏÖÕâ¸ö´íÎó£º
Orbital orthonormalization failed in the inversion of matrix            |
|     LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 1  

²»ÖªµÀÊÇ·ñÓÐÈËÓöµ½Õâ¸öÎÊÌ⣬Ôõô½â¾öµÄ£¿²»Áߴͽ̣¬·Ç³£¸Ðл

ÐÅÏ¢£º½á¹¹Ã»ÓÐÈκÎÎÊÌ⣬ÓÃvasp 5.4 ÔËÐÐÒ»ÇÐÕý³££¬vasp6.4.3¾Í²»ÐÐ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

rlafite

ľ³æ (ÕýʽдÊÖ)


¡ï
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
Install VASP 6.5.1
9Â¥2025-11-15 23:35:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Сľ³æÓÚ

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
9Â¥: Originally posted by rlafite at 2025-11-15 23:35:25
Install VASP 6.5.1

ÊÇvasp6.4.3ÓÐbugô£¿
14Â¥2025-11-16 22:27:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Сľ³æÓÚ

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
9Â¥: Originally posted by rlafite at 2025-11-15 23:35:25
Install VASP 6.5.1

ÊÔÁËvasp6.5.0£¬»¹ÊDz»ÐУ¬ÊÖÀïûÓÐ6,5,1µÄ°²×°°ü¡£Ê±²»ÊÇÓÃaocc aocl openmpi±àÒëÓÐÎÊÌâ°¡
15Â¥2025-11-17 08:11:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

rlafite

ľ³æ (ÕýʽдÊÖ)


EPYC 9654 ÊÇ Zen4£¬´ó²¿·ÖÈËÓöµ½Õâ¸ö´íÎó¶¼ÊÇÒòΪ£º

1. Á´½Óµ½ÏµÍ³×Ô´øµÄ OpenBLAS/BLIS ¡ú ÊýÖµ²»Îȶ¨

Ubuntu 24.04 ĬÈÏ LAPACK/OpenBLAS ·Ç³£²»ÊÊºÏ VASP 6£¨ÓÈÆäÊÇ´óÁ¿ BLAS3 ²Ù×÷£©¡£

½â¾ö£º±ÜÃâʹÓÃϵͳ OpenBLAS£¬Ç¿ÁÒ½¨ÒéʹÓà Intel oneMKL¡£
ÓÈÆäÊÇ -ffast-math »áÈà Hermitian ¾ØÕó³öÏÖ·ÇÕý¶¨Çé¿ö£¬ZPOTRF ¾Í»áÕ¨¡£

¼ì²éÄãµÄ makefile.include ÊÇ·ñ°üº¬£º
-Ofast
-ffast-math
-funsafe-math-optimizations


Èç¹û´æÔÚ£¬È«²¿¸Ä³É£º

-O2 -march=native
17Â¥2025-11-17 12:18:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Сľ³æÓÚ

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
17Â¥: Originally posted by rlafite at 2025-11-17 12:18:05
EPYC 9654 ÊÇ Zen4£¬´ó²¿·ÖÈËÓöµ½Õâ¸ö´íÎó¶¼ÊÇÒòΪ£º

1. Á´½Óµ½ÏµÍ³×Ô´øµÄ OpenBLAS/BLIS ¡ú ÊýÖµ²»Îȶ¨

Ubuntu 24.04 ĬÈÏ LAPACK/OpenBLAS ·Ç³£²»ÊÊºÏ VASP 6£¨ÓÈÆäÊÇ´óÁ¿ BLAS3 ²Ù×÷£©¡£

½â¾ö£º±ÜÃâʹÓà ...

ÎÒÊÇÓÃspack°²×°µÄaoccºÍaocl£¬vaspµÄmakefile.include ÀïÃæÊÇÖ±½ÓÁ¬½Óµ½ÁËspack°²×°µÄ¡£makefile.includeÈçÏ£º
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf

CPP         = flang -E -ffree-form -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpif90
FCL         = mpif90

FREE        = -ffree-form -ffree-line-length-none
FFLAGS      = -w -fno-fortran-main -Mbackslash

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0

OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB     = $(CPP)
FC_LIB      = $(FC)
CC_LIB      = clang
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o

# For the parser library
CXX_PARS    = clang++
LLIBS       = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...

# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=native
FFLAGS     += $(VASP_TARGET_CPU)

# BLAS (mandatory)
AMDBLIS_ROOT ?= /public/spack/opt/spack/linux-zen4/amdblis-5.0-hi5do7p2j5yk3xxo5eaff76d57ozinlr
BLAS        = -L${AMDBLIS_ROOT}/lib -lblis

# LAPACK (mandatory)
AMDLIBFLAME_ROOT ?= /public/spack/opt/spack/linux-zen4/amdlibflame-5.0-72mkvewha6igrfhobf7uceemuy3xu4dp
LAPACK      = -L${AMDLIBFLAME_ROOT}/lib -lflame

# scaLAPACK (mandatory)
AMDSCALAPACK_ROOT ?= /public/spack/opt/spack/linux-zen4/amdscalapack-5.0-2ok2w3vt4dpnmouvy5ezfksheypcxg3b
SCALAPACK   = -L${AMDSCALAPACK_ROOT}/lib -lscalapack

LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)

# FFTW (mandatory)
AMDFFTW_ROOT  ?= /public/spack/opt/spack/linux-zen4/amdfftw-5.0-fuzt5flfdtrmytkknf6dgpcomzpnbpiq
LLIBS      += -L$(AMDFFTW_ROOT)/lib -lfftw3
INCS       += -I$(AMDFFTW_ROOT)/include

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS       += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS    += -DVASP2WANNIER90
WANNIER90_ROOT ?= /public/spack/opt/spack/linux-zen4/wannier90-3.1.0-qvmhejtugcrv7cz4xenk2y235lld2hrw
LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier
18Â¥2025-11-17 14:39:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Сľ³æÓÚ

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
17Â¥: Originally posted by rlafite at 2025-11-17 12:18:05
EPYC 9654 ÊÇ Zen4£¬´ó²¿·ÖÈËÓöµ½Õâ¸ö´íÎó¶¼ÊÇÒòΪ£º

1. Á´½Óµ½ÏµÍ³×Ô´øµÄ OpenBLAS/BLIS ¡ú ÊýÖµ²»Îȶ¨

Ubuntu 24.04 ĬÈÏ LAPACK/OpenBLAS ·Ç³£²»ÊÊºÏ VASP 6£¨ÓÈÆäÊÇ´óÁ¿ BLAS3 ²Ù×÷£©¡£

½â¾ö£º±ÜÃâʹÓà ...

·Ç³£¸Ðл£¬ÒѾ­¸ã¶¨ÁË£¬ÓÃspack°²×°µÄ¿â²»ÐУ¬ºóÀ´ÖØÐµ¥¶À°²×°ÁËaocl¾Í¿ÉÒÔÁË¡£Ó¦¸ÃÊÇspack°²×°aoclµÄʱºòÓÅ»¯µÄ¹ýÍ·ÁË¡£
19Â¥2025-11-17 15:23:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Hewei

½ð³æ (ÎÄ̳¾«Ó¢)


¡ï
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
°ï¶¥
21Â¥2025-11-18 14:28:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hs0218

½ð³æ (ÕýʽдÊÖ)


¡ï
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
ÓÃintel oneapi±àÒë
23Â¥2025-12-05 15:59:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
2025-11-14 21:44   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
toppaper3Â¥
2025-11-14 22:05   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
·¢×ÔСľ³æÊÖ»ú¿Í»§¶Ë
jiaoxg4Â¥
2025-11-15 09:25   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
2025-11-15 10:31   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
tfang6Â¥
2025-11-15 12:57   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
·¢×ÔСľ³æÊÖ»ú¿Í»§¶Ë
2025-11-15 17:08   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
ckxbear8Â¥
2025-11-15 20:44   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
2025-11-16 11:09   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
slytjiaofei11Â¥
2025-11-16 12:52   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
s9659z12Â¥
2025-11-16 14:27   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
shenrenren13Â¥
2025-11-16 16:00   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
gter_wang16Â¥
2025-11-17 08:54   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
lymjjh20Â¥
2025-11-17 21:41   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
XG-WUST22Â¥
2025-11-19 15:57   »Ø¸´  
Сľ³æÓÚ(½ð±Ò+1): лл²ÎÓë
up ·¢×ÔСľ³æIOS¿Í»§¶Ë
bjdxyxy24Â¥
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Сľ³æÓÚ µÄÖ÷Ìâ¸üÐÂ
Ìáʾ: Èç¹ûÄúÔÚ30·ÖÖÓÄڻظ´¹ýÆäËûÉ¢½ðÌù£¬Ôò¿ÉÄÜÎÞ·¨ÁìÈ¡´ËÌù½ð±Ò
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì 317Çóµ÷¼Á +4 JKSOIID 2026-03-26 4/200 2026-03-26 15:58 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 0856µ÷¼Á +4 ÇóÇóÈÃÎÒÓÐÊé¶Á° 2026-03-26 5/250 2026-03-26 15:54 by dick_runner
[¿¼ÑÐ] 279 ·Ö Çóµ÷¼Á +3 ˯¸öºÃ¾õ_16 2026-03-24 3/150 2026-03-26 15:43 by zzll406
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó£¬085400£¬320£¬Çóµ÷¼Á +4 gdlf9999 2026-03-24 4/200 2026-03-25 23:01 by boxking200
[¿¼ÑÐ] 316Çóµ÷¼Á +9 ÁºÜçö© 2026-03-19 9/450 2026-03-25 23:01 by peike
[¿¼ÑÐ] Çóµ÷¼Á +3 QiMing7 2026-03-25 3/150 2026-03-25 21:13 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +3 iwinso 2026-03-23 3/150 2026-03-25 11:29 by greychen00
[¿¼ÑÐ] 318Çóµ÷¼Á +3 plumÀî×Ó 2026-03-23 3/150 2026-03-25 09:42 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +6 Æ¥¿Ëi 2026-03-23 6/300 2026-03-24 21:09 by greychen00
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[¿¼ÑÐ] 279·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +18 chaojifeixia 2026-03-19 20/1000 2026-03-24 10:34 by dolphin_ycj
[»ù½ðÉêÇë] Çë½ÌÏ´ó¼Ò 2026Äê¹ú¼Ò»ù½ðÉêÇëÊÇ˫äÉóÂ𣿠+3 lishucheng1 2026-03-22 5/250 2026-03-24 08:22 by gltch
[¿¼ÑÐ] 335Çóµ÷¼Á +4 yuyuÓî 2026-03-23 5/250 2026-03-23 23:49 by Txy@872106
[¿¼ÑÐ] ʯºÓ×Ó´óѧ£¨211¡¢Ë«Ò»Á÷£©Ë¶²©Ñо¿Éú³¤ÆÚÕÐÉú¹«¸æ +3 Àî×ÓÄ¿ 2026-03-22 3/150 2026-03-22 21:01 by ÔõôÊÍ»³
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-20 7/350 2026-03-21 19:05 by 15709483992
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ÄÝÄÝninicgb 2026-03-21 4/200 2026-03-21 18:39 by ѧԱ8dgXkO
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û