[gmx-users] qm-mm calculation

[Nilesh Dhumal]

Hello,
I am trying to run the qm-mm gas phase calculations for my system.

 I am using following in md.mdp file.

title               =  cpeptide MD
cpp                 =  /usr/bin/cpp
integrator          =  md
dt                  =  0.001    ; ps !
nsteps              =  5000000     ; total 5 ps.
nstcomm             =  1
nstxout             =  1
nstvout             =  1
nstfout             =  1
nstlist             =  1
ns_type             = simple
rlist               =  0.0
rcoulomb            =  0.0
rvdw                =  0.0
coulombtype         = cut-off
vdwtype             = cut-off
pbc                 = no
fourierspacing      = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order           = 4
ewald_rtol          = 1e-5
optimize_fft        = yes
; Berendsen temperature coupling is on
Tcoupl = nose-hoover
tau_t = 0.1
tc-grps  =system
ref_t =   350
; Pressure coupling is  on
Pcoupl              = no ;Parrinello-Rahman
pcoupltype          = isotropic
tau_p               =  2.0
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  350.0
gen_seed            =  173529
QMMM                     = yes
QMMM-grps                = System
QMmethod                 = RHF
QMbasis                  = 3-21G
QMcharge                 = 0
QMmult                   = 1


I could run the grompp and for mdrun I am getting following error.

Back Off! I just backed up md.log to ./#md.log.2#
Reading file 1.tpr, VERSION 4.0.7 (single precision)
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 32
QMlevel: RHF/3-21G

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
[c63:25888] *** Process received signal ***
[c63:25888] Signal: Segmentation fault (11)
[c63:25888] Signal code: Address not mapped (1)
[c63:25888] Failing at address: (nil)
[c63:25888] [ 0] /lib64/libpthread.so.0 [0x2b2d89ac1a90]
[c63:25888] [ 1] /lib64/libc.so.6(strlen+0x40) [0x2b2d89d4b590]
[c63:25888] [ 2] /lib64/libc.so.6(fputs+0x1e) [0x2b2d89d33dde]
[c63:25888] [ 3] mdrun(init_gaussian+0x4c3) [0x51e993]
[c63:25888] [ 4] mdrun(init_QMMMrec+0xef8) [0x517578]
[c63:25888] [ 5] mdrun(mdrunner+0x1019) [0x42e109]
[c63:25888] [ 6] mdrun(main+0x3c5) [0x434b95]
[c63:25888] [ 7] /lib64/libc.so.6(__libc_start_main+0xe6) [0x2b2d89ced586]
[c63:25888] [ 8] mdrun [0x415cb9]
[c63:25888] *** End of error message ***
Segmentation fault

Could you tell what is the problem.

Nilesh