Task 38616366

Name p38_A12_A33_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND7940_2
Workunit 31566574
Created 17 Apr 2026, 20:04:26 UTC
Sent 17 Apr 2026, 20:04:39 UTC
Report deadline 22 Apr 2026, 20:04:39 UTC
Received 17 Apr 2026, 20:22:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 607118
Run time 1 min 29 sec
CPU time 45 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,692.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.77 MB
Peak swap size 9.50 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
23:18:31 (3720): wrapper (7.9.26016): starting
23:18:31 (3720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
23:18:34 (3720): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:18:34 (3720): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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 "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\14\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 "C:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_NO_DEVICE (100) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
23:20:00 (3720): C:/Windows/system32/cmd.exe exited; CPU time 45.234375
23:20:00 (3720): app exit status: 0x16
23:20:00 (3720): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 826801 bytes.
Dumping objects ->
{3835309} normal block at 0x000002095FED0F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002095FED1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002095FED16B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002095FED0A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002095FED13A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002095FF7B5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002095FF161D0, 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) : {3835220} normal block at 0x000002095E2E68A0, 8 bytes long.
 Data: <  ,^	   > 00 00 2C 5E 09 02 00 00 
{3834574} normal block at 0x000002095FF155A0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002095E2E63A0, 8 bytes long.
 Data: <p&#131;&#253;_	   > 70 83 FD 5F 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002095E2F0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002095E2EC240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002095E2F2770, 16 bytes long.
 Data: <&#168;4/^	           > A8 34 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002095E2F2B30, 16 bytes long.
 Data: <&#128;4/^	           > 80 34 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002095E2EE1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002095E2F2720, 16 bytes long.
 Data: <X4/^	           > 58 34 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002095E2F2AE0, 16 bytes long.
 Data: <04/^	           > 30 34 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002095E2F2680, 16 bytes long.
 Data: < 4/^	           > 08 34 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002095E2F2590, 16 bytes long.
 Data: <&#224;3/^	           > E0 33 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002095E2EB080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002095E2F2A90, 16 bytes long.
 Data: <&#216;&#193;.^	           > D8 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002095E2EDE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002095E2F2540, 16 bytes long.
 Data: <&#176;&#193;.^	           > B0 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002095E2F24A0, 16 bytes long.
 Data: < &#193;.^	           > 88 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002095E2F2D10, 16 bytes long.
 Data: <`&#193;.^	           > 60 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002095E2F2310, 16 bytes long.
 Data: <8&#193;.^	           > 38 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002095E2F2220, 16 bytes long.
 Data: < &#193;.^	           > 10 C1 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002095E2F2130, 16 bytes long.
 Data: <&#232;&#192;.^	           > E8 C0 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002095E2EDC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002095E2F1FA0, 16 bytes long.
 Data: <&#192;&#192;.^	           > C0 C0 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002095E2EC0C0, 320 bytes long.
 Data: <&#160; /^	   @&#220;.^	   > A0 1F 2F 5E 09 02 00 00 40 DC 2E 5E 09 02 00 00 
{269} normal block at 0x000002095E2F2A40, 16 bytes long.
 Data: <&#192;3/^	           > C0 33 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002095E2F2450, 16 bytes long.
 Data: < 3/^	           > 98 33 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002095E2EE060, 32 bytes long.
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{266} normal block at 0x000002095E2F2CC0, 16 bytes long.
 Data: <p3/^	           > 70 33 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002095E2ED8E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002095E2F24F0, 16 bytes long.
 Data: <&#184;2/^	           > B8 32 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002095E2F29F0, 16 bytes long.
 Data: <&#144;2/^	           > 90 32 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002095E2F20E0, 16 bytes long.
 Data: <h2/^	           > 68 32 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002095E2F21D0, 16 bytes long.
 Data: <@2/^	           > 40 32 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002095E2F2400, 16 bytes long.
 Data: < 2/^	           > 18 32 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002095E2F2C20, 16 bytes long.
 Data: <&#240;1/^	           > F0 31 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002095E2F2090, 16 bytes long.
 Data: < &#180;.^	           > 00 B4 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002095E2EB400, 40 bytes long.
 Data: <&#144; /^	   &#192;&#181;&#247;_	   > 90 20 2F 5E 09 02 00 00 C0 B5 F7 5F 09 02 00 00 
{255} normal block at 0x000002095E2F2860, 16 bytes long.
 Data: <&#208;1/^	           > D0 31 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002095E2F29A0, 16 bytes long.
 Data: <&#168;1/^	           > A8 31 2F 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002095E2EDBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002095E2F22C0, 16 bytes long.
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{251} normal block at 0x000002095E2F3180, 992 bytes long.
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{87} normal block at 0x000002095E2ED940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002095E2E6DF0, 16 bytes long.
 Data: <&#160;&#182;.^	           > A0 B6 2E 5E 09 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002095E2EB6A0, 40 bytes long.
 Data: <&#240;m.^	   @&#217;.^	   > F0 6D 2E 5E 09 02 00 00 40 D9 2E 5E 09 02 00 00 
{64} normal block at 0x000002095E2E6AD0, 16 bytes long.
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{63} normal block at 0x000002095E2E6620, 16 bytes long.
 Data: <@&#233;,'&#246;           > 40 E9 2C 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002095E2E70C0, 16 bytes long.
 Data: <&#248;W)'&#246;           > F8 57 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002095E2E68F0, 16 bytes long.
 Data: <&#216;W)'&#246;           > D8 57 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002095E2E6580, 16 bytes long.
 Data: <P )'&#246;           > 50 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002095E2E7070, 16 bytes long.
 Data: <0 )'&#246;           > 30 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002095E2E6F80, 16 bytes long.
 Data: <&#224; )'&#246;           > E0 02 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002095E2E6210, 16 bytes long.
 Data: <  )'&#246;           > 10 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002095E2E7160, 16 bytes long.
 Data: <p )'&#246;           > 70 04 29 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002095E2E65D0, 16 bytes long.
 Data: < &#192;''&#246;           > 18 C0 27 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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