Task 38643647

Name shp2_A16_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6633_4
Workunit 31589671
Created 7 May 2026, 16:51:03 UTC
Sent 7 May 2026, 16:51:06 UTC
Report deadline 12 May 2026, 16:51:06 UTC
Received 7 May 2026, 19:36:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650641
Run time 2 hours 40 min 21 sec
CPU time 2 hours 26 min 58 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,030.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 825.07 MB
Peak swap size 2.34 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:57:23 (8540): wrapper (7.9.26016): starting
19:57:24 (8540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
19:57:33 (8540): Library/usr/bin/tar.exe exited; CPU time 0.078125
19:57:33 (8540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
22:34:19 (8540): C:/Windows/system32/cmd.exe exited; CPU time 8818.515625
22:34:19 (8540): app exit status: 0x16
22:34:19 (8540): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 106233785 bytes.
Dumping objects ->
{3835215} normal block at 0x000001AB4431C740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001AB4431C190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001AB4431CB30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000001AB4431CE40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001AB4431C3C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000001AB45D5C0E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x000001AB45D73A40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835125} normal block at 0x000001AB442F4CA0, 8 bytes long.
 Data: <  #D&#171;   > 00 00 23 44 AB 01 00 00 
{3834526} normal block at 0x000001AB45D73BA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001AB442F5510, 8 bytes long.
 Data: < &#227;<D&#171;   > 10 E3 3C 44 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AB442F5BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AB442DF000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001AB442F5AB0, 16 bytes long.
 Data: <x&#158;/D&#171;           > 78 9E 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AB442F5A10, 16 bytes long.
 Data: <P&#158;/D&#171;           > 50 9E 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AB442EAE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001AB442F5970, 16 bytes long.
 Data: <(&#158;/D&#171;           > 28 9E 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AB442F5920, 16 bytes long.
 Data: < &#158;/D&#171;           > 00 9E 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AB442F58D0, 16 bytes long.
 Data: <&#216;&#157;/D&#171;           > D8 9D 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AB442F5880, 16 bytes long.
 Data: <&#176;&#157;/D&#171;           > B0 9D 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AB442F61D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001AB442F5790, 16 bytes long.
 Data: < &#210;-D&#171;           > 98 D2 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB442EBC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001AB442F5830, 16 bytes long.
 Data: <p&#210;-D&#171;           > 70 D2 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AB442F4F70, 16 bytes long.
 Data: <H&#210;-D&#171;           > 48 D2 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AB442F5740, 16 bytes long.
 Data: < &#210;-D&#171;           > 20 D2 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AB442F56A0, 16 bytes long.
 Data: <&#248;&#209;-D&#171;           > F8 D1 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AB442F4E30, 16 bytes long.
 Data: <&#208;&#209;-D&#171;           > D0 D1 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AB442F5470, 16 bytes long.
 Data: <&#168;&#209;-D&#171;           > A8 D1 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AB442EB200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001AB442F59C0, 16 bytes long.
 Data: <&#128;&#209;-D&#171;           > 80 D1 2D 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AB442DD180, 320 bytes long.
 Data: <&#192;Y/D&#171;    &#178;.D&#171;   > C0 59 2F 44 AB 01 00 00 00 B2 2E 44 AB 01 00 00 
{271} normal block at 0x000001AB442F5420, 16 bytes long.
 Data: <&#144;&#157;/D&#171;           > 90 9D 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AB442F52E0, 16 bytes long.
 Data: <h&#157;/D&#171;           > 68 9D 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AB442EBB60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001AB442F4D90, 16 bytes long.
 Data: <@&#157;/D&#171;           > 40 9D 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AB442EADE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001AB442F54C0, 16 bytes long.
 Data: < &#156;/D&#171;           > 88 9C 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AB442F53D0, 16 bytes long.
 Data: <`&#156;/D&#171;           > 60 9C 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AB442F5330, 16 bytes long.
 Data: <8&#156;/D&#171;           > 38 9C 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AB442F4DE0, 16 bytes long.
 Data: < &#156;/D&#171;           > 10 9C 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AB442F51A0, 16 bytes long.
 Data: <&#232;&#155;/D&#171;           > E8 9B 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AB442F55B0, 16 bytes long.
 Data: <&#192;&#155;/D&#171;           > C0 9B 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB442F5100, 16 bytes long.
 Data: <0_/D&#171;           > 30 5F 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AB442F5F30, 40 bytes long.
 Data: < Q/D&#171;   &#224;&#192;&#213;E&#171;   > 00 51 2F 44 AB 01 00 00 E0 C0 D5 45 AB 01 00 00 
{257} normal block at 0x000001AB442F50B0, 16 bytes long.
 Data: <&#160;&#155;/D&#171;           > A0 9B 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AB442F4D40, 16 bytes long.
 Data: <x&#155;/D&#171;           > 78 9B 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AB442EBCE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001AB442F5290, 16 bytes long.
 Data: <P&#155;/D&#171;           > 50 9B 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AB442F9B50, 992 bytes long.
 Data: <&#144;R/D&#171;   &#224;&#188;.D&#171;   > 90 52 2F 44 AB 01 00 00 E0 BC 2E 44 AB 01 00 00 
{89} normal block at 0x000001AB442EBC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001AB442F4C50, 16 bytes long.
 Data: <`a/D&#171;           > 60 61 2F 44 AB 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001AB442F6160, 40 bytes long.
 Data: <PL/D&#171;   &#128;&#188;.D&#171;   > 50 4C 2F 44 AB 01 00 00 80 BC 2E 44 AB 01 00 00 
{66} normal block at 0x000001AB442E9220, 16 bytes long.
 Data: <&#128;&#234;I&#211;&#247;           > 80 EA 49 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AB442E9130, 16 bytes long.
 Data: <@&#233;I&#211;&#247;           > 40 E9 49 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AB442E9D10, 16 bytes long.
 Data: <&#248;WF&#211;&#247;           > F8 57 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AB442E9CC0, 16 bytes long.
 Data: <&#216;WF&#211;&#247;           > D8 57 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AB442E8E10, 16 bytes long.
 Data: <P F&#211;&#247;           > 50 04 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB442E9C20, 16 bytes long.
 Data: <0 F&#211;&#247;           > 30 04 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AB442E8E60, 16 bytes long.
 Data: <&#224; F&#211;&#247;           > E0 02 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AB442E8FF0, 16 bytes long.
 Data: <  F&#211;&#247;           > 10 04 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AB442E8EB0, 16 bytes long.
 Data: <p F&#211;&#247;           > 70 04 46 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AB442E9BD0, 16 bytes long.
 Data: < &#192;D&#211;&#247;           > 18 C0 44 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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