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liliangfang

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[求助] vasp5.2.2计算大体系出错

今天用单机的vasp试计算，表面，也就十来个粒子。为了安装vtstcode重新编译了一下，，计算小体系时候都正常，但是大体系就不行了。查一晚上没解决问题，请大家指教
cpu：intel ifort11+mpich2+gotoblas2+fftw3.3.2

running on 2 nodes
distr:  one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  1 types and 16 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR found :  1 types and 16 ions
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          2 )
reading WAVECAR  entering main loop       N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.144296437956E+03 0.14430E+03 -0.12820E+04 204 0.827E+02
DAV: 2 -0.481844718569E+02 -0.19248E+03 -0.18062E+03 268 0.155E+02
DAV: 3 -0.583867503446E+02 -0.10202E+02 -0.98958E+01 270 0.356E+01
DAV: 4 -0.588497326036E+02 -0.46298E+00 -0.46207E+00 320 0.878E+00
*** glibc detected *** vasp: munmap_chunk(): invalid pointer:
0x000000000482a8d0 *** ======= Backtrace: ========= /lib64/libc.so.6[0x3fe8e75526]
vasp[0xea11fc]
vasp[0x501f11]
vasp[0x64614f]
vasp[0x70cc4c]
vasp[0x950e4d]
vasp[0x42bcf2]
vasp[0x4076ac]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3fe8e1ee5d] vasp[0x4075a9]

======= Memory map: ========
00400000-010b4000 r-xp 00000000 fd:00 264343                            /usr/bin/vasp
012b3000-012fd000 rw-p 00cb3000 fd:00 264343                            /usr/bin/vasp
012fd000-01794000 rw-p 00000000 00:00 0  02ddd000-09a53000 rw-p 00000000 00:00 0                               [heap]
3fe8a00000-3fe8a1f000 r-xp 00000000 fd:00 134846                      /lib64/ld-2.13.so
3fe8c1e000-3fe8c1f000 r--p 0001e000 fd:00 134846                      /lib64/ld-2.13.so
3fe8c1f000-3fe8c20000 rw-p 0001f000 fd:00 134846                      /lib64/ld-2.13.so
3fe8c20000-3fe8c21000 rw-p 00000000 00:00 0
3fe8e00000-3fe8f91000 r-xp 00000000 fd:00 134847                      /lib64/libc-2.13.so
3fe8f91000-3fe9191000 ---p 00191000 fd:00 134847                      /lib64/libc-2.13.so
3fe9191000-3fe9195000 r--p 00191000 fd:00 134847                      /lib64/libc-2.13.so
3fe9195000-3fe9196000 rw-p 00195000 fd:00 134847                      /lib64/libc-2.13.so
3fe9196000-3fe919c000 rw-p 00000000 00:00 0
3fe9200000-3fe9217000 r-xp 00000000 fd:00 134849                      /lib64/libpthread-2.13.so
3fe9217000-3fe9416000 ---p 00017000 fd:00 134849                      /lib64/libpthread-2.13.so
3fe9416000-3fe9417000 r--p 00016000 fd:00 134849                      /lib64/libpthread-2.13.so
3fe9417000-3fe9418000 rw-p 00017000 fd:00 134849                      /lib64/libpthread-2.13.so
3fe9418000-3fe941c000 rw-p 00000000 00:00 0
3fe9600000-3fe9602000 r-xp 00000000 fd:00 134855                      /lib64/libdl-2.13.so
3fe9602000-3fe9802000 ---p 00002000 fd:00 134855                      /lib64/libdl-2.13.so
3fe9802000-3fe9803000 r--p 00002000 fd:00 134855                      /lib64/libdl-2.13.so
3fe9803000-3fe9804000 rw-p 00003000 fd:00 134855                      /lib64/libdl-2.13.so
3fe9a00000-3fe9a07000 r-xp 00000000 fd:00 134850                      /lib64/librt-2.13.so
3fe9a07000-3fe9c06000 ---p 00007000 fd:00 134850                      /lib64/librt-2.13.so
3fe9c06000-3fe9c07000 r--p 00006000 fd:00 134850                      /lib64/librt-2.13.so
3fe9c07000-3fe9c08000 rw-p 00007000 fd:00 134850                      /lib64/librt-2.13.so
3fe9e00000-3fe9e84000 r-xp 00000000 fd:00 134852                      /lib64/libm-2.13.so
3fe9e84000-3fea083000 ---p 00084000 fd:00 134852                      /lib64/libm-2.13.so
3fea083000-3fea084000 r--p 00083000 fd:00 134852                      /lib64/libm-2.13.so
3fea084000-3fea085000 rw-p 00084000 fd:00 134852                      /lib64/libm-2.13.so
3fea600000-3fea615000 r-xp 00000000 fd:00 134856                      /lib64/libgcc_s-4.5.1-20100924.so.
1 3fea615000-3fea814000 ---p 00015000 fd:00 134856                      /lib64/libgcc_s-4.5.1-20100924.so.
1 3fea814000-3fea815000 rw-p 00014000 fd:00 134856                      /lib64/libgcc_s-4.5.1-20100924.so.1
7f07e83cd000-7f07ee313000 rw-p 00000000 00:00 0
7f07ee67f000-7f07eed57000 rw-p 00000000 00:00 0
7f07ef0c3000-7f07ef42f000 rw-p 00000000 00:00 0
7f07ef42f000-7f07ef470000 rw-s 00000000 00:10 150078                   /dev/shm/mpich_shar_tmpiNIui3 (deleted)
7f07ef470000-7f07ef9d3000 rw-p 00000000 00:00 0
7f07ef9d3000-7f07f01f4000 rw-s 00000000 00:10 150073                   /dev/shm/mpich_shar_tmpVulusm (deleted)
7f07f01f4000-7f07f21f4000 rw-p 00000000 00:00 0
7f07f26c6000-7f07f26cb000 rw-p 00000000 00:00 0
7f07f26dc000-7f07f2e8c000 r-xp 00000000 fd:00 271546                   /usr/local/lib/libgoto2_nehalem-r1.13.so
7f07f2e8c000-7f07f308c000 ---p 007b0000 fd:00 271546                   /usr/local/lib/libgoto2_nehalem-r1.13.so
7f07f308c000-7f07f3095000 rw-p 007b0000 fd:00 271546                   /usr/local/lib/libgoto2_nehalem-r1.13.so
7f07f3095000-7f07f31dd000 rw-p 00000000 00:00 0
7ffff4bdc000-7ffff4bfc000 rwxp 00000000 00:00 0                         [stack] 7ffff4bfd000-7ffff4bfd000 rw-p 00000000 00:00 0
7ffff4bff000-7ffff4c00000 r-xp 00000000 00:00 0                         [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                [vsyscall]
rank 0 in job 13  localhost.localdomain_38908 caused collective abort of all ranks exit status of rank 0: killed by signal 9

core file size       (blocks, -c) 0
data seg size          (kbytes, -d) unlimited
scheduling priority          (-e) 0
file size             (blocks, -f) unlimited
pending signals                (-i) 24506
max locked memory    (kbytes, -l) 64
max memory size       (kbytes, -m) unlimited
open files                   (-n) 1024
pipe size          (512 bytes, -p) 8
POSIX message queues    (bytes, -q) 819200
real-time priority             (-r) 0
stack size             (kbytes, -s) unlimited
cpu time             (seconds, -t) unlimited
max user processes             (-u) 1024
virtual memory       (kbytes, -v) unlimited
file locks                   (-x) unlimited

[ Last edited by liliangfang on 2012-6-10 at 22:43 ]

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1楼 2012-06-10 22:24:17

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liliangfang

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引用回帖:

2楼: Originally posted by hakuna at 2012-06-12 20:32:04
16个原子也不算大....
这种问题查起来比较麻烦，你gotoblas编译时是否也用intel的编译器？
gotoblas号称比较快，实际没那么快，建议还是用intel的库，傅里叶变换模块用vasp自带的就很好

是的intel11

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