Urgent help: Error in Test run

shanza munir

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Jul 22, 2023, 2:22:42 AM7/22/23

to gmx_MMPBSA

hello every one. I am facing problem during the last command of MMPBSA installation. all runings went smoothly and when i run the command for Test run i got this error:

gmx_MMPBSA_test
[INFO ] Cloning gmx_MMPBSA repository in /home/shanzamunir/gmx_MMPBSA_test
Cloning into '/home/shanzamunir/gmx_MMPBSA_test'...
remote: Enumerating objects: 21782, done.
remote: Counting objects: 100% (2616/2616), done.
remote: Compressing objects: 100% (595/595), done.
remote: Total 21782 (delta 1531), reused 2549 (delta 1476), pack-reused 19166
Receiving objects: 100% (21782/21782), 335.16 MiB | 477.00 KiB/s, done.
Resolving deltas: 100% (15082/15082), done.
Updating files: 100% (697/697), done.
[INFO ] Cloning gmx_MMPBSA repository...Done.
[INFO ] Example STATE
--------------------------------------------------------------------------------
[INFO ] Protein-Ligand (Single trajectory approximation) RUNNING
[ERROR ] Protein-Ligand (Single trajectory approximation) [ 1/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Protein_ligand/ST/3.log)
[INFO ] Protein-Protein RUNNING
[ERROR ] Protein-Protein [ 2/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Protein_protein/4.log)
[INFO ] Protein-DNA RUNNING
[ERROR ] Protein-DNA [ 3/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Protein_DNA/5.log)
[INFO ] Protein-Glycan RUNNING
[ERROR ] Protein-Glycan [ 4/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Protein_glycan/7.log)
[INFO ] Comp_receptor RUNNING
[INFO ] Comp_receptor [ 5/ 9] DONE
[INFO ] Alanine Scanning RUNNING
[ERROR ] Alanine Scanning [ 6/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Alanine_scanning/12.log)
[INFO ] Stability calculation RUNNING
[ERROR ] Stability calculation [ 7/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Stability/13.log)
[INFO ] Decomposition Analysis RUNNING
[ERROR ] Decomposition Analysis [ 8/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Decomposition_analysis/14.log)
[INFO ] Interaction Entropy approximation RUNNING
[ERROR ] Interaction Entropy approximation [ 9/ 9] ERROR
Please, check the test log
(/home/shanzamunir/gmx_MMPBSA_test/examples/Entropy_calculations/Interaction_Entropy/15.log)

I need to solve this soon.

Mario Ernesto

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Jul 22, 2023, 2:48:20 AM7/22/23

to shanza munir, gmx_MMPBSA

could you please attach one of the log files?

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shanza munir

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Jul 24, 2023, 2:53:11 PM7/24/23

to gmx_MMPBSA

that problem was solved but i faced another problem during the runing of MMPBSA command can you please help me with that. i have created a separate conversation for that g_mmpbsa command not found error

Mario Ernesto

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Jul 24, 2023, 3:59:28 PM7/24/23

to shanza munir, gmx_MMPBSA

Sorry, we provide support only for gmx_MMPBSA...

To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/b076d8ed-09e9-41e4-ad6f-bfb34db1e4dan%40googlegroups.com.

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