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Error when running replicadock2 #203

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957-z opened this issue Oct 12, 2024 · 1 comment
Open

Error when running replicadock2 #203

957-z opened this issue Oct 12, 2024 · 1 comment

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@957-z
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957-z commented Oct 12, 2024

When I was running replicadock2.0--'rosetta_scripts.mpi.linuxgccrelease @flags_replica_dock', the following errors just came up:
ERROR: For HamiltonianExchange the number of exchange cells 3
has to be consistent with the option -run:n_replica 1

My flags are as follows:
-out:level 300
-mute all_high_mpi_rank_filebuf
-out:nstruct 4 # No of trajectories (can try with 8)
-run:n_replica 3 # No of replicas in each trajectory

-in:file:s P.pdb # The prediction complex here is P.pdb
-in:file:native native.pdb # Also copying the prediction complex as native.pdb for reference here
-parser:protocol dock.xml
-evaluation:DockMetrics
-DockMetrics true

-score:weights muds_2021
-mh:path:scores_BB_BB /data/zhangpeng02/rosetta2021/main/database/additional_protocol_data/motif_dock/xh_16_
-mh:score:use_ss1 false
-mh:score:use_ss2 false
-mh:score:use_aa1 true
-mh:score:use_aa2 true
-partners A_B # Change this to the specific partner chains

-out::file::output_pose_cache_data false
-out:path:all output
-out:file:silent decoys.out
-out:file:scorefile scores.fsc
-run:intermediate_structures

-out:mpi_tracer_to_file logs/log
-jd2:mpi_timeout_factor 0
-ignore_zero_occupancy 0

-multiple_processes_writing_to_one_directory

@roccomoretti
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When running with MPI, the number of processes you use (the MPI_Comm_size; this is set by the MPI launcher) needs to be equal to the number of temperature levels you use.

From the output you provide, it looks like you have only 1 MPI process (the last number) but 3 temperature levels (the number of exchange cells). I'd double check the way you're launching the MPI job, to see how many processors you're specifying.

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