Task 38643205

Name shp2_A09_A08_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7471_4
Workunit 31589637
Created 7 May 2026, 11:10:32 UTC
Sent 7 May 2026, 11:10:37 UTC
Report deadline 12 May 2026, 11:10:37 UTC
Received 7 May 2026, 11:21:35 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 550955
Run time 5 min 29 sec
CPU time 4 min 40 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 773.07 MB
Peak swap size 10.02 GB
Peak disk usage 2.81 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>
13:12:01 (16552): wrapper (7.9.26016): starting
13:12:01 (16552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
13:12:04 (16552): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:12:04 (16552): 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 0x0000027C27F69B10>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\24\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\24\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\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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
13:18:11 (16552): C:/Windows/system32/cmd.exe exited; CPU time 280.640625
13:18:11 (16552): app exit status: 0x16
13:18:11 (16552): 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: 5046495 bytes.
Dumping objects ->
{3835251} normal block at 0x000001C0762FCB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001C074570750, 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 0x000001C0745703D0, 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 0x000001C074570360, 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 0x000001C0745702F0, 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 0x000001C0763467C0, 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 0x000001C07455D8D0, 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 0x000001C07456DDE0, 8 bytes long.
 Data: <  &#160;t&#192;   > 00 00 A0 74 C0 01 00 00 
{3834559} normal block at 0x000001C07455DA00, 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 0x000001C07456DC00, 8 bytes long.
 Data: < M:v&#192;   > 10 4D 3A 76 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C074560A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C074561BB0, 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 0x000001C0745761E0, 16 bytes long.
 Data: < fWt&#192;           > 18 66 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C074576000, 16 bytes long.
 Data: <&#240;eWt&#192;           > F0 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C0745711C0, 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 0x000001C0745756F0, 16 bytes long.
 Data: <&#200;eWt&#192;           > C8 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C074575B50, 16 bytes long.
 Data: <&#160;eWt&#192;           > A0 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C074575830, 16 bytes long.
 Data: <xeWt&#192;           > 78 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C074575F10, 16 bytes long.
 Data: <PeWt&#192;           > 50 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C0745704B0, 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 0x000001C074575B00, 16 bytes long.
 Data: < &#238;Ut&#192;           > 98 EE 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C074571460, 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 0x000001C074575EC0, 16 bytes long.
 Data: <p&#238;Ut&#192;           > 70 EE 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C0745754C0, 16 bytes long.
 Data: <H&#238;Ut&#192;           > 48 EE 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C0745757E0, 16 bytes long.
 Data: < &#238;Ut&#192;           > 20 EE 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C074575F60, 16 bytes long.
 Data: <&#248;&#237;Ut&#192;           > F8 ED 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C074575BA0, 16 bytes long.
 Data: <&#208;&#237;Ut&#192;           > D0 ED 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C074575790, 16 bytes long.
 Data: <&#168;&#237;Ut&#192;           > A8 ED 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C074570E60, 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 0x000001C0745760F0, 16 bytes long.
 Data: < &#237;Ut&#192;           > 80 ED 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C07455ED80, 320 bytes long.
 Data: <&#240;`Wt&#192;   ` Wt&#192;   > F0 60 57 74 C0 01 00 00 60 0E 57 74 C0 01 00 00 
{273} normal block at 0x000001C074575E70, 16 bytes long.
 Data: <0eWt&#192;           > 30 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C074575AB0, 16 bytes long.
 Data: < eWt&#192;           > 08 65 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C074571040, 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 0x000001C074575CE0, 16 bytes long.
 Data: <&#224;dWt&#192;           > E0 64 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C074570E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C074575E20, 16 bytes long.
 Data: <(dWt&#192;           > 28 64 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C074575650, 16 bytes long.
 Data: < dWt&#192;           > 00 64 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C074575A60, 16 bytes long.
 Data: <&#216;cWt&#192;           > D8 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C074575A10, 16 bytes long.
 Data: <&#176;cWt&#192;           > B0 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C074575FB0, 16 bytes long.
 Data: < cWt&#192;           > 88 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C074575600, 16 bytes long.
 Data: <`cWt&#192;           > 60 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C0745758D0, 16 bytes long.
 Data: <  Wt&#192;           > 20 05 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C074570520, 40 bytes long.
 Data: <&#208;XWt&#192;   &#192;g4v&#192;   > D0 58 57 74 C0 01 00 00 C0 67 34 76 C0 01 00 00 
{259} normal block at 0x000001C074575920, 16 bytes long.
 Data: <@cWt&#192;           > 40 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C074575D80, 16 bytes long.
 Data: < cWt&#192;           > 18 63 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C074570DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C0745755B0, 16 bytes long.
 Data: <&#240;bWt&#192;           > F0 62 57 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C0745762F0, 992 bytes long.
 Data: <&#176;UWt&#192;   &#160; Wt&#192;   > B0 55 57 74 C0 01 00 00 A0 0D 57 74 C0 01 00 00 
{91} normal block at 0x000001C074571820, 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 0x000001C07456D980, 16 bytes long.
 Data: <`&#253;Ut&#192;           > 60 FD 55 74 C0 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C07455FD60, 40 bytes long.
 Data: < &#217;Vt&#192;     Wt&#192;   > 80 D9 56 74 C0 01 00 00 20 18 57 74 C0 01 00 00 
{68} normal block at 0x000001C07456DD40, 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 0x000001C07456DAC0, 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 0x000001C07456D890, 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 0x000001C07456DE80, 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 0x000001C07456D7F0, 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 0x000001C07456D7A0, 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 0x000001C07456D930, 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 0x000001C07456DCF0, 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 0x000001C07456DB60, 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 0x000001C07456D750, 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>
]]>


©2026 Universitat Pompeu Fabra