Task 38582077

Name HIF2A_A34_A38_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7174_0
Workunit 31546446
Created 12 Dec 2025, 20:29:37 UTC
Sent 12 Dec 2025, 20:29:40 UTC
Report deadline 17 Dec 2025, 20:29:40 UTC
Received 13 Dec 2025, 9:41:38 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 2 min 7 sec
CPU time 23 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 348.59 MB
Peak swap size 9.19 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
09:40:29 (22304): wrapper (7.9.26016): starting
09:40:29 (22304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
09:40:31 (22304): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:40:31 (22304): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: The requested CUDA device could not be loaded
09:41:15 (22304): C:/Windows/system32/cmd.exe exited; CPU time 23.015625
09:41:15 (22304): app exit status: 0x16
09:41:15 (22304): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1066197 bytes.
Dumping objects ->
{3835326} normal block at 0x000001FC6A3414F0, 48 bytes long.
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{3835315} normal block at 0x000001FC6A485FE0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835304} normal block at 0x000001FC6A486400, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835293} normal block at 0x000001FC6A4862E0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835282} normal block at 0x000001FC6A486580, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835251} normal block at 0x000001FC6A3408B0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835240} normal block at 0x000001FC6A491C20, 180 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) : {3835236} normal block at 0x000001FC68656BA0, 8 bytes long.
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{3834594} normal block at 0x000001FC6A491770, 180 bytes long.
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{3833965} normal block at 0x000001FC686574B0, 8 bytes long.
 Data: <`nHj&#252;   > 60 6E 48 6A FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FC68661DF0, 260 bytes long.
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{299} normal block at 0x000001FC6864B4C0, 80 bytes long.
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{298} normal block at 0x000001FC686632E0, 16 bytes long.
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{297} normal block at 0x000001FC68662FC0, 16 bytes long.
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{296} normal block at 0x000001FC6865BB30, 32 bytes long.
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{295} normal block at 0x000001FC68662F70, 16 bytes long.
 Data: < Afh&#252;           > 18 41 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FC686633D0, 16 bytes long.
 Data: <&#240;@fh&#252;           > F0 40 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC68663BA0, 16 bytes long.
 Data: <&#200;@fh&#252;           > C8 40 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC686630B0, 16 bytes long.
 Data: <&#160;@fh&#252;           > A0 40 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC6865D6A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001FC68663970, 16 bytes long.
 Data: < adh&#252;           > 88 61 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC6865BFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001FC68663010, 16 bytes long.
 Data: <`adh&#252;           > 60 61 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC68663420, 16 bytes long.
 Data: <8adh&#252;           > 38 61 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC68662ED0, 16 bytes long.
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{284} normal block at 0x000001FC686636A0, 16 bytes long.
 Data: <&#232;`dh&#252;           > E8 60 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC68663240, 16 bytes long.
 Data: <&#192;`dh&#252;           > C0 60 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC68662E80, 16 bytes long.
 Data: < `dh&#252;           > 98 60 64 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC6865C250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001FC686631A0, 16 bytes long.
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{279} normal block at 0x000001FC68646070, 320 bytes long.
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{278} normal block at 0x000001FC686637E0, 16 bytes long.
 Data: < @fh&#252;           > 80 40 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC68663D30, 16 bytes long.
 Data: <X@fh&#252;           > 58 40 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC6865BA70, 32 bytes long.
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{275} normal block at 0x000001FC68663060, 16 bytes long.
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{274} normal block at 0x000001FC6865C1F0, 32 bytes long.
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{273} normal block at 0x000001FC68663880, 16 bytes long.
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{272} normal block at 0x000001FC686631F0, 16 bytes long.
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{271} normal block at 0x000001FC68663650, 16 bytes long.
 Data: <(?fh&#252;           > 28 3F 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC68663150, 16 bytes long.
 Data: < ?fh&#252;           > 00 3F 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC68663600, 16 bytes long.
 Data: <&#216;>fh&#252;           > D8 3E 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC68663D80, 16 bytes long.
 Data: <&#176;>fh&#252;           > B0 3E 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC68663DD0, 16 bytes long.
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{265} normal block at 0x000001FC6865D4E0, 40 bytes long.
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{264} normal block at 0x000001FC68662F20, 16 bytes long.
 Data: < >fh&#252;           > 90 3E 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FC68663AB0, 16 bytes long.
 Data: <h>fh&#252;           > 68 3E 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC6865BBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001FC68663B50, 16 bytes long.
 Data: <@>fh&#252;           > 40 3E 66 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FC68663E40, 992 bytes long.
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{96} normal block at 0x000001FC6865BEF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001FC686575F0, 16 bytes long.
 Data: < &#218;eh&#252;           > 90 DA 65 68 FC 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001FC6865DA90, 40 bytes long.
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{73} normal block at 0x000001FC68656B50, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FC68656F10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FC686575A0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC68657960, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC68657280, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC68657820, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC68656AB0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC68656B00, 16 bytes long.
 Data: <    &#246;           > 10 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC686577D0, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC68657A00, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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