[gmx-users] QMMM: correspondence-problem

[Christian Seifert]

Hi,

I'm using GROMACS-CPMD-QMMM (written by P. Biswas). There seems to be an error 
in the correspondence between CPMD(3.11.1) and GROMACS(3.3.1). The error 
occurred in the first md (energy_minimisation) of the 
h2o-water-dimer-examplefile (parallel run with 8 CPUs).

With regards,

Christian Seifert.


RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1

 ===============================================================
  INTERFACE| WAIT FOR CONTINUE-FILE ./QMCONTINUE                                                              
====== GROMACS reads <./qmoutput.out> and starts new step ======.
=========== GROMACS awaits QM-result for present step ==========
  INTERFACE| CONTINUE QM CALCULATION ./qmoutput.out                                                           
  INTERFACE| READING NEW COORDINATES FROM FILE CPMD_inp.run                                                   
QM-Box         .00000   18.00000     .00000   18.00000     .00000   18.00000
Bounding-B     .00000     .71810     .00000    3.02356     .00000     .85038
Step-No           73
LMAX-OF-MMQ-EXP    0
INTML-UPD-FREQ     1
OUTRL-UPD-FREQ     1
MM-Near        3
       1      -.78600     .92560     .72516    5.53867    9.00870    9.72225
       2       .39300     .88790    1.43062    3.88958    9.00390   10.56429
       3       .39300     .88790    1.43062    6.80584    8.99548   11.10917
MM-Interm      0
MM-Outer       0
 INTERFACE| READING NEW COORDINATES ... DONE
 INTERFACE| EXTERNAL FIELD CALCULATED

 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                         8.000000
    IN R-SPACE =                                         8.000000

 (K+E1+L+N+X)           TOTAL ENERGY =          -17.18775159 A.U.
 (K)                  KINETIC ENERGY =           13.00016978 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.43087438 A.U.
 (S)                           ESELF =           12.63317221 A.U.
 (R)                             ESR =             .78821501 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.28728965 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.72230002 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =           -4.19205736 A.U.
         GRADIENT CORRECTION ENERGY =             -.24836716 A.U.

 NFI     GEMAX     CNORM          ETOT         DETOT        TCPU
   1   .000001   .000000     -17.18775       .000000        1.03
   2   .000002   .000000     -17.21923      -.031476        1.06
 EXTERNAL ENERGY    = -0.314758752602600708E-01  AU
 REAL TOTAL ENERGY  = -17.2192276186203053  AU

   ATOM          COORDINATES            GRADIENTS (-FORCES)
   1  H  8.5571 10.3726  8.5506   2.855E-03 -2.634E-03  1.182E-02
   2  H  8.5568  7.6274  8.5663  -2.778E-03 -6.569E-03  5.824E-03
   3  O  9.4432  8.9873  9.4494  -2.342E-02  9.196E-03 -1.134E-02
  INTERFACE| FORCES WRITTEN TO FILE

 RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1

 ===============================================================
  INTERFACE| WAIT FOR CONTINUE-FILE ./QMCONTINUE                                                              
====== GROMACS reads <./qmoutput.out> and starts new step ======.
Step 73, Epot=       -NaNQ, Fnorm=    -NaNQ, Fmax=1.369e+03 (atom 4)
=========== GROMACS awaits QM-result for present step ==========
  INTERFACE| CONTINUE QM CALCULATION ./qmoutput.out                                                           
  INTERFACE| READING NEW COORDINATES FROM FILE CPMD_inp.run                                                   
"./egointer.f", line 2041: 1525-097 A READ statement using decimal base input 
found the invalid digit 'N' in the input file.  The program will recover by 
assuming a zero in its place.
1525-099 The program is stopping because error recovery is not enabled.
ERROR: 0031-300  Forcing all remote tasks to exit due to exit code 1 in task 0
ERROR: 0031-250  task 2: Terminated
ERROR: 0031-250  task 6: Terminated
ERROR: 0031-250  task 1: Terminated
ERROR: 0031-250  task 3: Terminated
ERROR: 0031-250  task 4: Terminated
ERROR: 0031-250  task 5: Terminated
ERROR: 0031-250  task 7: Terminated
-------------- next part --------------
&CPMD
INTERFACE GMX
MOLECULE CENTER OFF
&END

&DFT
FUNCTIONAL BLYP
GC-CUTOFF
1.0d-6
&END

&SYSTEM
SYMMETRY
0
CELL
  18.0000000    1.0000000    1.0000000    0.0  0.0  0.0
CUTOFF
90
&END

&ATOMS
*H_MT_BLYP.psp KLEINMAN-BYLANDER
  LMAX=S
 2
       -NaNQ        -NaNQ        -NaNQ
       -NaNQ        -NaNQ        -NaNQ
*O_MT_BLYP.psp KLEINMAN-BYLANDER
  LMAX=P
 1
       -NaNQ        -NaNQ        -NaNQ
&END
&EXTELEC
QM-Box
   0.0000000   18.0000000    0.0000000   18.0000000    0.0000000   18.0000000
Bounding-Box
   0.0000000    0.7180959    0.0000000    3.0235616    0.0000000    0.8503767
Step-No 
 74 
LMAX-OF-MMQ-EXPN 
 0 
INTML-UPD-FREQ 
 1 
OUTRL-UPD-FREQ 
 1 
MM-Near
3
1          -0.7860000 0        0           0.9256000    0.7251632        -NaNQ        -NaNQ        -NaNQ
2           0.3930000 0        0           0.8879000    1.4306152        -NaNQ        -NaNQ        -NaNQ
3           0.3930000 0        0           0.8879000    1.4306152        -NaNQ        -NaNQ        -NaNQ
MM-Interm
0
MM-Outer
0
&END