Task 38615856

Name p38_2_A30_A33_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND8435_1
Workunit 31567967
Created 17 Apr 2026, 17:37:20 UTC
Sent 17 Apr 2026, 17:42:11 UTC
Report deadline 22 Apr 2026, 17:42:11 UTC
Received 17 Apr 2026, 17:52:04 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 2 min 23 sec
CPU time 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,856.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 572.20 MB
Peak swap size 4.90 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:49:59 (7536): wrapper (7.9.26016): starting
19:49:59 (7536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
19:50:01 (7536): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:01 (7536): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\13\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\13\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\13\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_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
19:50:49 (7536): C:/Windows/system32/cmd.exe exited; CPU time 29.234375
19:50:49 (7536): app exit status: 0x16
19:50:49 (7536): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 468699 bytes.
Dumping objects ->
{3835261} normal block at 0x000002D90E616030, 48 bytes long.
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{3835250} normal block at 0x000002D90E616AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002D90E615EE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000002D90E616A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002D90E6162D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000002D9102E3C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835173} normal block at 0x000002D90E5E6460, 8 bytes long.
 Data: <    &#217;   > 00 00 05 10 D9 02 00 00 
{3833947} normal block at 0x000002D90E5E6EB0, 8 bytes long.
 Data: <` 7 &#217;   > 60 1B 37 10 D9 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002D90E5F18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D90E5DCE80, 80 bytes long.
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{289} normal block at 0x000002D90E5F2F90, 16 bytes long.
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{288} normal block at 0x000002D90E5F2B80, 16 bytes long.
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{287} normal block at 0x000002D90E5EDF00, 32 bytes long.
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{286} normal block at 0x000002D90E5F30D0, 16 bytes long.
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{285} normal block at 0x000002D90E5F2C70, 16 bytes long.
 Data: <&#192;;_ &#217;           > C0 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D90E5F33F0, 16 bytes long.
 Data: < ;_ &#217;           > 98 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D90E5F2B30, 16 bytes long.
 Data: <p;_ &#217;           > 70 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D90E5EAF90, 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 0x000002D90E5F29F0, 16 bytes long.
 Data: <x[] &#217;           > 78 5B 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D90E5ED7E0, 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 0x000002D90E5F2D10, 16 bytes long.
 Data: <P[] &#217;           > 50 5B 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D90E5F2F40, 16 bytes long.
 Data: <([] &#217;           > 28 5B 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D90E5F3210, 16 bytes long.
 Data: < [] &#217;           > 00 5B 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D90E5F3530, 16 bytes long.
 Data: <&#216;Z] &#217;           > D8 5A 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D90E5F3850, 16 bytes long.
 Data: <&#176;Z] &#217;           > B0 5A 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D90E5F3490, 16 bytes long.
 Data: < Z] &#217;           > 88 5A 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D90E5ED540, 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 0x000002D90E5F2CC0, 16 bytes long.
 Data: <`Z] &#217;           > 60 5A 5D 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D90E5D5A60, 320 bytes long.
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{269} normal block at 0x000002D90E5F2950, 16 bytes long.
 Data: <P;_ &#217;           > 50 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D90E5F29A0, 16 bytes long.
 Data: <(;_ &#217;           > 28 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D90E5EDEA0, 32 bytes long.
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{266} normal block at 0x000002D90E5F3580, 16 bytes long.
 Data: < ;_ &#217;           > 00 3B 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D90E5EDBA0, 32 bytes long.
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{264} normal block at 0x000002D90E5F2EF0, 16 bytes long.
 Data: <H:_ &#217;           > 48 3A 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D90E5F34E0, 16 bytes long.
 Data: < :_ &#217;           > 20 3A 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D90E5F33A0, 16 bytes long.
 Data: <&#248;9_ &#217;           > F8 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D90E5F2DB0, 16 bytes long.
 Data: <&#208;9_ &#217;           > D0 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D90E5F2AE0, 16 bytes long.
 Data: <&#168;9_ &#217;           > A8 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D90E5F37B0, 16 bytes long.
 Data: < 9_ &#217;           > 80 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D90E5F3760, 16 bytes long.
 Data: <@&#181;^ &#217;           > 40 B5 5E 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D90E5EB540, 40 bytes long.
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{255} normal block at 0x000002D90E5F3350, 16 bytes long.
 Data: <`9_ &#217;           > 60 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D90E5F36C0, 16 bytes long.
 Data: <89_ &#217;           > 38 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002D90E5EDDE0, 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 0x000002D90E5F2E00, 16 bytes long.
 Data: < 9_ &#217;           > 10 39 5F 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002D90E5F3910, 992 bytes long.
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{87} normal block at 0x000002D90E5ED1E0, 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 0x000002D90E5E6CD0, 16 bytes long.
 Data: <0 ^ &#217;           > 30 B2 5E 0E D9 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002D90E5EB230, 40 bytes long.
 Data: <&#208;l^ &#217;   &#224;&#209;^ &#217;   > D0 6C 5E 0E D9 02 00 00 E0 D1 5E 0E D9 02 00 00 
{64} normal block at 0x000002D90E5E66E0, 16 bytes long.
 Data: < &#234;S &#246;           > 80 EA 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D90E5E6FA0, 16 bytes long.
 Data: <@&#233;S &#246;           > 40 E9 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D90E5E6370, 16 bytes long.
 Data: <&#248;WP &#246;           > F8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D90E5E6690, 16 bytes long.
 Data: <&#216;WP &#246;           > D8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D90E5E6960, 16 bytes long.
 Data: <P P &#246;           > 50 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D90E5E6B40, 16 bytes long.
 Data: <0 P &#246;           > 30 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002D90E5E6E60, 16 bytes long.
 Data: <&#224; P &#246;           > E0 02 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D90E5E6550, 16 bytes long.
 Data: <  P &#246;           > 10 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002D90E5E6780, 16 bytes long.
 Data: <p P &#246;           > 70 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002D90E5E6E10, 16 bytes long.
 Data: < &#192;N &#246;           > 18 C0 4E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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