Running MRCC 201 topics

How to prepare input files and run them with MRCC.

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:

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

Subject	Replies / Views	Last Post
Calculating excited states in different symmetries Category: Running MRCC Topic started 4 years 6 months ago, by Jos Suijker Last Post 4 years 5 months ago by Jos Suijker	Replies:2 Views:2289	Last Post by Jos Suijker 4 years 5 months ago
"Fatal error in exec scf" when running DF-HF in OpenMP parallelization Category: Running MRCC Topic started 4 years 6 months ago, by benshi97 Last Post 4 years 6 months ago by benshi97	Replies:3 Views:2401	Last Post by benshi97 4 years 6 months ago
Parallelization of LNO-CCSD(T) Category: Running MRCC Topic started 4 years 6 months ago, by benshi97 Last Post 4 years 6 months ago by nagypeter	Replies:2 Views:2447	Last Post by nagypeter 4 years 6 months ago
Best practices for parallel performance/scaling Category: Running MRCC Topic started 4 years 6 months ago, by MXvo5e35 Last Post 4 years 6 months ago by nagypeter 1 2	Replies:7 Views:6541	Last Post by nagypeter 4 years 6 months ago
Threading-related segfaults in higher-order CC(n)(n+1) calculations Category: Running MRCC Topic started 4 years 6 months ago, by MXvo5e35 Last Post 4 years 6 months ago by kallay	Replies:4 Views:2420	Last Post by kallay 4 years 6 months ago
How to calculate molecule energy in solvent?? Category: Running MRCC Topic started 4 years 8 months ago, by dmsamosvat Last Post 4 years 8 months ago by kallay	Replies:1 Views:2512	Last Post by kallay 4 years 8 months ago
Running MRCC with MPI tasks on multiple compute nodes Category: Running MRCC Topic started 4 years 10 months ago, by ddatta Last Post 4 years 9 months ago by nagypeter	Replies:5 Views:3818	Last Post by nagypeter 4 years 9 months ago
atomic charges and spin densities Category: Running MRCC Topic started 4 years 10 months ago, by sodohsunf Last Post 4 years 10 months ago by sodohsunf	Replies:2 Views:2479	Last Post by sodohsunf 4 years 10 months ago
Extremely low energy for ClOO Category: Running MRCC Topic started 4 years 11 months ago, by lsvvvt Last Post 4 years 10 months ago by lsvvvt	Replies:3 Views:2538	Last Post by lsvvvt 4 years 10 months ago
Running with MPI and OpenMP Category: Running MRCC Topic started 5 years 1 week ago, by cdc Last Post 5 years 6 days ago by cdc	Replies:5 Views:4654	Last Post by cdc 5 years 6 days ago
Multithreaded performance of DF-CCSD(T) Category: Running MRCC Topic started 5 years 1 month ago, by ddatta Last Post 5 years 4 weeks ago by nagypeter	Replies:4 Views:2847	Last Post by nagypeter 5 years 4 weeks ago
Severe performance regression of CCSDT between the 2019 and 2020 binaries Category: Running MRCC Topic started 5 years 4 months ago, by TiborGY Last Post 5 years 1 month ago by TiborGY	Replies:5 Views:3434	Last Post by TiborGY 5 years 1 month ago
MRCC MPI crashes on AMD Epyc (oom-kill) Category: Running MRCC Topic started 5 years 1 month ago, by diefenbach Last Post 5 years 1 month ago by diefenbach	Replies:2 Views:3204	Last Post by diefenbach 5 years 1 month ago
error, ovirt, dummy atoms, DZ vs TZ Category: Running MRCC Topic started 5 years 1 month ago, by marcingronowski Last Post 5 years 1 month ago by marcingronowski	Replies:0 Views:2539	Last Post by marcingronowski 5 years 1 month ago
MRCC MPI/OpenMP and SLURM Category: Running MRCC Topic started 5 years 1 month ago, by diefenbach Last Post 5 years 1 month ago by nagypeter	Replies:5 Views:11k	Last Post by nagypeter 5 years 1 month ago
Restarting MR-CCSD Category: Running MRCC Topic started 5 years 2 months ago, by marcingronowski Last Post 5 years 2 months ago by marcingronowski	Replies:4 Views:2864	Last Post by marcingronowski 5 years 2 months ago
MCSCF - strange lack of convergence Category: Running MRCC Topic started 5 years 3 months ago, by marcingronowski Last Post 5 years 2 months ago by marcingronowski	Replies:2 Views:3320	Last Post by marcingronowski 5 years 2 months ago
OVO and core electrons, Category: Running MRCC Topic started 5 years 3 months ago, by marcingronowski Last Post 5 years 3 months ago by marcingronowski	Replies:2 Views:2621	Last Post by marcingronowski 5 years 3 months ago
Dirac interface and symmetry groups Category: Running MRCC Topic started 5 years 4 months ago, by Anna Z Last Post 5 years 4 months ago by Anna Z	Replies:0 Views:2502	Last Post by Anna Z 5 years 4 months ago
wrong with hamilton=X2Cmmf Category: Running MRCC Topic started 5 years 4 months ago, by yanmeiyu Last Post 5 years 4 months ago by yanmeiyu	Replies:4 Views:2667	Last Post by yanmeiyu 5 years 4 months ago

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Running MRCC 201 topics

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