If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
- the output of build.mrcc
- compiler version (for example: ifort -V, gfortran -v)
- blas/lapack versions
- as well as gcc and glibc versions
This information really helps us during troubleshooting
how to define maxact
- kallay
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- Mihaly Kallay
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9 years 1 week ago #228
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic how to define maxact
Dear Yanmei,
The second input seems to be correct and should work. What is the error message ?
The second input seems to be correct and should work. What is the error message ?
Best regards,
Mihaly Kallay
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- yanmeiyu
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9 years 1 week ago #229
by yanmeiyu
Replied by yanmeiyu on topic how to define maxact
Dear Kallay,
The output is attached, please scroll down to the bottom, thank you.
parts of message are shown,
OpenMP parallel version is running.
Number of CPUs: 16
Allocation of 9943.8 Mbytes of memory...
Number of spinors: 190
Number of electrons: 19
Number of active particles: 69
Number of active holes: 19
z-component of spin: 9.5
Spatial symmetry is not used.
Convergence criterion: 1.0E-08
Construction of occupation graphs...
Number of 0-fold excitations: 0
Number of 1-fold excitations: 0
Number of 2-fold excitations: 0
Number of 3-fold excitations: 0
Total number of determinants: 0
Calculation of coupling coefficients...
Initial cluster amplitudes are generated.
Length of intermediate file (Mbytes): 0.0
Reading integral list from files MRCONEE and MDCINT...
Sorting integrals...
Energy of reference determinant [au]: -5572.523897431649
Reading property integrals from file MDPROP...
Length of property integral file (Mbytes): 0.0
Property value for ref. det., X-DIP: 0.000000000396
Sorting integrals...
Property value for ref. det., EOFLABEL: 0.000000000000
Sorting integrals...
Property value for ref. det., EOFLABEL: 0.000000000000
Sorting integrals...
Calculation of diagonal elements of Hamiltonian...
Invalid number of roots!
Fatal error in mrcc.
Program will stop.
The output is attached, please scroll down to the bottom, thank you.
parts of message are shown,
OpenMP parallel version is running.
Number of CPUs: 16
Allocation of 9943.8 Mbytes of memory...
Number of spinors: 190
Number of electrons: 19
Number of active particles: 69
Number of active holes: 19
z-component of spin: 9.5
Spatial symmetry is not used.
Convergence criterion: 1.0E-08
Construction of occupation graphs...
Number of 0-fold excitations: 0
Number of 1-fold excitations: 0
Number of 2-fold excitations: 0
Number of 3-fold excitations: 0
Total number of determinants: 0
Calculation of coupling coefficients...
Initial cluster amplitudes are generated.
Length of intermediate file (Mbytes): 0.0
Reading integral list from files MRCONEE and MDCINT...
Sorting integrals...
Energy of reference determinant [au]: -5572.523897431649
Reading property integrals from file MDPROP...
Length of property integral file (Mbytes): 0.0
Property value for ref. det., X-DIP: 0.000000000396
Sorting integrals...
Property value for ref. det., EOFLABEL: 0.000000000000
Sorting integrals...
Property value for ref. det., EOFLABEL: 0.000000000000
Sorting integrals...
Calculation of diagonal elements of Hamiltonian...
Invalid number of roots!
Fatal error in mrcc.
Program will stop.
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9 years 1 week ago #233
by yanmeiyu
Replied by yanmeiyu on topic how to define maxact
Attachments:
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- Mihaly Kallay
9 years 1 week ago #234
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic how to define maxact
Dear Yanmei,
Something is wrong with the number of restricted diagrams, see the output of goldstone, but I could not reproduce your problem. Please try another compiler or download the binaries from our homepage.
Something is wrong with the number of restricted diagrams, see the output of goldstone, but I could not reproduce your problem. Please try another compiler or download the binaries from our homepage.
Best regards,
Mihaly Kallay
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9 years 1 week ago #235
by yanmeiyu
Replied by yanmeiyu on topic how to define maxact
Dear Kallay,
I have re-compile mrcc with Intel for serial run and also use the binary( mrcc.2015-09-07.binary). The error is just same.
The errors occur when I try to define more occupied beta orbitals active, for example
iface=dirac
calc=CCSDT
mem=150000MB
symm=0
dens=5
nstate=2
active=vector
1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
maxact=on
1 2 2
maxex=3
ciguess=on
1
1 1 11 10 1.0
refdet=vector
1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Instead, when I change the input a little bit, the code run normally, like
iface=dirac
calc=CCSDT
mem=150000MB
symm=0
dens=5
nstate=2
active=vector
1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
maxact=on
1 2 2
maxex=3
ciguess=on
1
1 1 11 10 1.0
refdet=vector
1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Does this really caused by compiler? I am still confused. Thank you!
I have re-compile mrcc with Intel for serial run and also use the binary( mrcc.2015-09-07.binary). The error is just same.
The errors occur when I try to define more occupied beta orbitals active, for example
iface=dirac
calc=CCSDT
mem=150000MB
symm=0
dens=5
nstate=2
active=vector
1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
maxact=on
1 2 2
maxex=3
ciguess=on
1
1 1 11 10 1.0
refdet=vector
1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Instead, when I change the input a little bit, the code run normally, like
iface=dirac
calc=CCSDT
mem=150000MB
symm=0
dens=5
nstate=2
active=vector
1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
maxact=on
1 2 2
maxex=3
ciguess=on
1
1 1 11 10 1.0
refdet=vector
1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Does this really caused by compiler? I am still confused. Thank you!
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- kallay
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- Mihaly Kallay
9 years 1 week ago #236
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic how to define maxact
Could you also post the Dirac input file?
Best regards,
Mihaly Kallay
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