Hi Christian,
Could you please forward the first 'CPMD_inp.run' and 'qmoutput.out' ?
pb.
[EMAIL PROTECTED] wrote: -----Could you please forward the first 'CPMD_inp.run' and 'qmoutput.out' ?
pb.
To: Discussion list for GROMACS users <[email protected]>
From: Christian Seifert <[EMAIL PROTECTED]>
Sent by: [EMAIL PROTECTED]
Date: 11/28/2006 05:48AM
Subject: [gmx-users] QMMM: correspondence-problem
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
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CPMD_inp.run
Description: Binary data
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