Task 38643066

Name shp2_A20_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5015_0
Workunit 31589684
Created 7 May 2026, 10:41:49 UTC
Sent 7 May 2026, 10:41:51 UTC
Report deadline 12 May 2026, 10:41:51 UTC
Received 7 May 2026, 17:39:59 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 550955
Run time 6 hours 52 min 49 sec
CPU time 6 hours 52 min 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,247.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.01 GB
Peak swap size 10.43 GB
Peak disk usage 3.12 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:45:56 (4944): wrapper (7.9.26016): starting
12:45:56 (4944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
12:45:59 (4944): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:59 (4944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001F433CE7A90>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001F438970650>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\11\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\11\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\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\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\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\11\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
19:35:20 (4944): C:/Windows/system32/cmd.exe exited; CPU time 24769.312500
19:35:20 (4944): app exit status: 0x16
19:35:20 (4944): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 348253025 bytes.
Dumping objects ->
{3835251} normal block at 0x000001756976D2A0, 48 bytes long.
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{3835240} normal block at 0x00000175679F0670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000175679F0440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000175679F0600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000175679F06E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000175697B69C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000175679DE450, 235 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) : {3835162} normal block at 0x00000175679EDF70, 8 bytes long.
 Data: <  &#224;gu   > 00 00 E0 67 75 01 00 00 
{3834559} normal block at 0x00000175679DE320, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000175679ED430, 8 bytes long.
 Data: < M iu   > 10 4D 81 69 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000175679E12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000175679E2030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000175679F56F0, 16 bytes long.
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{292} normal block at 0x00000175679F5C40, 16 bytes long.
 Data: <&#240;e&#159;gu           > F0 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000175679F0D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000175679F6140, 16 bytes long.
 Data: <&#200;e&#159;gu           > C8 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000175679F55B0, 16 bytes long.
 Data: <&#160;e&#159;gu           > A0 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000175679F5B00, 16 bytes long.
 Data: <xe&#159;gu           > 78 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000175679F6050, 16 bytes long.
 Data: <Pe&#159;gu           > 50 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000175679F04B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000175679F58D0, 16 bytes long.
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{284} normal block at 0x00000175679F0F20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000175679F6190, 16 bytes long.
 Data: <p&#238; gu           > 70 EE 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000175679F5380, 16 bytes long.
 Data: <H&#238; gu           > 48 EE 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000175679F61E0, 16 bytes long.
 Data: < &#238; gu           > 20 EE 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000175679F5B50, 16 bytes long.
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{278} normal block at 0x00000175679F6000, 16 bytes long.
 Data: <&#208;&#237; gu           > D0 ED 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000175679F5BF0, 16 bytes long.
 Data: <&#168;&#237; gu           > A8 ED 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000175679F14C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000175679F5A60, 16 bytes long.
 Data: < &#237; gu           > 80 ED 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000175679DED80, 320 bytes long.
 Data: <`Z&#159;gu   &#192; &#159;gu   > 60 5A 9F 67 75 01 00 00 C0 14 9F 67 75 01 00 00 
{273} normal block at 0x00000175679F5330, 16 bytes long.
 Data: <0e&#159;gu           > 30 65 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000175679F5880, 16 bytes long.
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{271} normal block at 0x00000175679F1880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000175679F54C0, 16 bytes long.
 Data: <&#224;d&#159;gu           > E0 64 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000175679F0E60, 32 bytes long.
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{268} normal block at 0x00000175679F6280, 16 bytes long.
 Data: <(d&#159;gu           > 28 64 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000175679F57E0, 16 bytes long.
 Data: < d&#159;gu           > 00 64 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000175679F6230, 16 bytes long.
 Data: <&#216;c&#159;gu           > D8 63 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000175679F5470, 16 bytes long.
 Data: <&#176;c&#159;gu           > B0 63 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000175679F5790, 16 bytes long.
 Data: < c&#159;gu           > 88 63 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000175679F5560, 16 bytes long.
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{261} normal block at 0x00000175679F5D80, 16 bytes long.
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{260} normal block at 0x00000175679F07C0, 40 bytes long.
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{259} normal block at 0x00000175679F5740, 16 bytes long.
 Data: <@c&#159;gu           > 40 63 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000175679F5BA0, 16 bytes long.
 Data: < c&#159;gu           > 18 63 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000175679F17C0, 32 bytes long.
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{256} normal block at 0x00000175679F5F60, 16 bytes long.
 Data: <&#240;b&#159;gu           > F0 62 9F 67 75 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000175679F62F0, 992 bytes long.
 Data: <`_&#159;gu   &#192; &#159;gu   > 60 5F 9F 67 75 01 00 00 C0 17 9F 67 75 01 00 00 
{91} normal block at 0x00000175679F1460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000175679EDBB0, 16 bytes long.
 Data: <`&#253; gu           > 60 FD 9D 67 75 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000175679DFD60, 40 bytes long.
 Data: <&#176;&#219;&#158;gu   ` &#159;gu   > B0 DB 9E 67 75 01 00 00 60 14 9F 67 75 01 00 00 
{68} normal block at 0x00000175679EDA20, 16 bytes long.
 Data: < &#234;&#203;K&#247;           > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000175679ED020, 16 bytes long.
 Data: <@&#233;&#203;K&#247;           > 40 E9 CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000175679ED3E0, 16 bytes long.
 Data: <&#248;W&#200;K&#247;           > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000175679EDB60, 16 bytes long.
 Data: <&#216;W&#200;K&#247;           > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000175679ED6B0, 16 bytes long.
 Data: <P &#200;K&#247;           > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000175679ED660, 16 bytes long.
 Data: <0 &#200;K&#247;           > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000175679EDC50, 16 bytes long.
 Data: <&#224; &#200;K&#247;           > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000175679ED4D0, 16 bytes long.
 Data: <  &#200;K&#247;           > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000175679ED840, 16 bytes long.
 Data: <p &#200;K&#247;           > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000175679EDCF0, 16 bytes long.
 Data: < &#192;&#198;K&#247;           > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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