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ifgovh

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[求助] vasp运行问题已有1人参与

各位大侠我安装各种教程装了VASP，把四个输入文件放在一个文件夹内，再把vasp复制到这个文件夹中。
执行如下：
[wangch@fat01 test]$ mpirun -np 8 vasp
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  O  Ti Pt
POSCAR found :  3 types and 12 ions
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B8670CB5500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B8670EE2CDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B336112E500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B336135BCDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002AB217625500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002AB217852CDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B1CC0186500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B1CC03B3CDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002AC2E8E12500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002AC2E903FCDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B1906FF1500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B190721ECDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B6DADDE1500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B6DAE00ECDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000DFEF29  Unknown             Unknown  Unknown
vasp             0000000000DFD8A0  Unknown             Unknown  Unknown
vasp             0000000000DB1D10  Unknown             Unknown  Unknown
vasp             0000000000D6307E  Unknown             Unknown  Unknown
vasp             0000000000D67EC8  Unknown             Unknown  Unknown
libpthread.so.0 00002B4AFEF21500  Unknown             Unknown  Unknown
vasp             0000000000CD4AA2  Unknown             Unknown  Unknown
vasp             0000000000C41B25  Unknown             Unknown  Unknown
vasp             0000000000C00BB7  Unknown             Unknown  Unknown
vasp             0000000000C1BA6C  Unknown             Unknown  Unknown
vasp             00000000008BD87F  Unknown             Unknown  Unknown
vasp             00000000004E20A7  Unknown             Unknown  Unknown
vasp             0000000000434273  Unknown             Unknown  Unknown
vasp             000000000042FF2C  Unknown             Unknown  Unknown
libc.so.6       00002B4AFF14ECDD  Unknown             Unknown  Unknown
vasp             000000000042FE29  Unknown             Unknown  Unknown
然后我打开outcar看输出文件如下
[wangch@fat01 test]$ cat OUTCAR
vasp.5.2.2 15Apr09 complex
executed on          LinuxIFC date 2015.03.23  21:57:16
serial version

--------------------------------------------------------------------------------------------------------

INCAR:
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti 08Apr2002
POTCAR: PAW_PBE Pt 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH  = PE
EATOM  = 432.3788 eV, 31.7789 Ry

TITEL  = PAW_PBE O 08Apr2002
LULTRA =       F use ultrasoft PP ?
IUNSCR =       0 unscreen: 0-lin 1-nonlin 2-no
RPACOR =    .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE  = 1.520 outmost cutoff radius
RWIGS  = 1.550; RWIGS  =    .820 wigner-seitz radius (au A)
ENMAX  =  400.000; ENMIN  =  300.000 eV
ICORE  =       2 local potential
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  605.392
DEXC =    .000
RMAX = 2.264 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
QCUT = -5.520; QGAM = 11.041 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   0 .000    23  1.200
   0  -.700    23  1.200
   1 .000    23  1.520
   1 .600    23  1.520
   2 .000    7  1.500
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
PAW grid and wavefunctions read in

number of l-projection  operators is LMAX  =          4
number of lm-projection operators is LMMAX =          8

POTCAR: PAW_PBE Ti 08Apr2002
VRHFIN =Ti: d3 s1
LEXCH  = PE
EATOM  = 94.7929 eV, 6.9671 Ry

TITEL  = PAW_PBE Ti 08Apr2002
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 47.880; ZVAL = 4.000 mass and valenz
RCORE  = 2.800 outmost cutoff radius
RWIGS  = 2.500; RWIGS  = 1.323 wigner-seitz radius (au A)
ENMAX  =  178.330; ENMIN  =  133.747 eV
RCLOC  = 2.215 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  328.883
DEXC = -.043
RMAX = 3.453 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.885 radius for radial grids
QCUT = -3.620; QGAM = 7.241 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   2 .000    23  2.800
   2 .000    23  2.800
   0 .000    23  2.800
   0  1.500    23  2.800
   1  -.400    23  2.800
   3 .000    7 .000
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=          2  read in
real space projection operators read in
  non local Contribution for L=          2  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
PAW grid and wavefunctions read in

number of l-projection  operators is LMAX  =          5
number of lm-projection operators is LMMAX =       15

POTCAR: PAW_PBE Pt 05Jan2001
VRHFIN =Pt: s1d9
LEXCH  = PE
EATOM  = 729.1171 eV, 53.5886 Ry

TITEL  = PAW_PBE Pt 05Jan2001
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS =  195.080; ZVAL = 10.000 mass and valenz
RCORE  = 2.500 outmost cutoff radius
RWIGS  = 2.750; RWIGS  = 1.455 wigner-seitz radius (au A)
ENMAX  =  230.283; ENMIN  =  172.712 eV
RCLOC  = 1.896 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  358.966
DEXC = -.039
RMAX = 3.038 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.590 radius for radial grids
QCUT = -4.114; QGAM = 8.228 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   2 .000    23  2.500
   2 .000    23  2.500
   0 .000    23  2.500
   0 .000    23  2.500
   1  -.200    23  2.500
   1  1.500    23  2.500
   3 .000    7 .000
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=          2  read in
real space projection operators read in
  non local Contribution for L=          2  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
PAW grid and wavefunctions read in

number of l-projection  operators is LMAX  =          6
number of lm-projection operators is LMMAX =       18
这是什么情况，不是应该显示required blalba吗？四个输入文件是别人计算成功的输入文件应该不存在问题。
求各位大神讲解？

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1楼2015-03-24 10:41:32

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ifgovh

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 937
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虫号: 1846276
注册: 2012-06-04
专业: 计算机科学

引用回帖:

2楼: Originally posted by 未岸亡灵 at 2015-03-24 14:43:01
我暂且认为你编译的串行版本，而不是并行版本吧，所以不能用mpirun，尝试重新编译并行版本，或者直接./vasp执行串行版本，试试

您好，我直接执行如下：
[wangch@fat01 test]$ ./vasp
-bash: ./vasp: Permission denied
用mpi执行如下：
[wangch@fat01 test]$ mpirun -np 8 ./vasp
--------------------------------------------------------------------------
mpirun was unable to launch the specified application as it could not access
or execute an executable:

Executable: ./vasp
Node: fat01

while attempting to start process rank 0.
--------------------------------------------------------------------------
看来好像不是这个问题，您认为是编译出现了问题吗？

赞一下

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3楼2015-03-24 17:15:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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未岸亡灵

铁杆木虫 (著名写手)

暂时离开小木虫

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专业: 理论和计算化学

【答案】应助回帖

感谢参与，应助指数 +1

我暂且认为你编译的串行版本，而不是并行版本吧，所以不能用mpirun，尝试重新编译并行版本，或者直接./vasp执行串行版本，试试

赞一下

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2楼2015-03-24 14:43:01

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 4 个回答