Task 38611368

Name p38_A08_A06_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND2207_0
Workunit 31564115
Created 15 Apr 2026, 18:51:32 UTC
Sent 15 Apr 2026, 18:51:34 UTC
Report deadline 20 Apr 2026, 18:51:34 UTC
Received 16 Apr 2026, 0:55:10 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 607118
Run time 3 min 46 sec
CPU time 50 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 481.68 MB
Peak swap size 9.34 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
03:50:42 (5312): wrapper (7.9.26016): starting
03:50:42 (5312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
03:50:45 (5312): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:50:46 (5312): 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
03:52:31 (5312): C:/Windows/system32/cmd.exe exited; CPU time 50.468750
03:52:31 (5312): app exit status: 0x16
03:52:31 (5312): 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: 894769 bytes.
Dumping objects ->
{3835309} normal block at 0x000001B07F2E0990, 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 0x000001B07F2E0CA0, 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 0x000001B07F2E13A0, 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 0x000001B07F2E0E60, 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 0x000001B07F2E0F40, 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 0x000001B07F38B1C0, 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 0x000001B07F430B20, 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 0x000001B07EB26EE0, 8 bytes long.
 Data: <    &#176;   > 00 00 07 7F B0 01 00 00 
{3834574} normal block at 0x000001B07F430670, 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 0x000001B07EB27250, 8 bytes long.
 Data: <&#224; &#179;~&#176;   > E0 1E B3 7E B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B07EB31330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B07EB15BE0, 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 0x000001B07EB330E0, 16 bytes long.
 Data: <&#168;6&#179;~&#176;           > A8 36 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B07EB33090, 16 bytes long.
 Data: <&#128;6&#179;~&#176;           > 80 36 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B07EB2DA70, 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 0x000001B07EB324B0, 16 bytes long.
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{285} normal block at 0x000001B07EB32FF0, 16 bytes long.
 Data: <06&#179;~&#176;           > 30 36 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B07EB32FA0, 16 bytes long.
 Data: < 6&#179;~&#176;           > 08 36 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B07EB32F50, 16 bytes long.
 Data: <&#224;5&#179;~&#176;           > E0 35 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B07EB2E960, 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 0x000001B07EB32F00, 16 bytes long.
 Data: <x[&#177;~&#176;           > 78 5B B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B07EB2D5F0, 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 0x000001B07EB33040, 16 bytes long.
 Data: <P[&#177;~&#176;           > 50 5B B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B07EB32E10, 16 bytes long.
 Data: <([&#177;~&#176;           > 28 5B B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B07EB32DC0, 16 bytes long.
 Data: < [&#177;~&#176;           > 00 5B B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B07EB32410, 16 bytes long.
 Data: <&#216;Z&#177;~&#176;           > D8 5A B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B07EB32C80, 16 bytes long.
 Data: <&#176;Z&#177;~&#176;           > B0 5A B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B07EB332C0, 16 bytes long.
 Data: < Z&#177;~&#176;           > 88 5A B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B07EB2D9B0, 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 0x000001B07EB33130, 16 bytes long.
 Data: <`Z&#177;~&#176;           > 60 5A B1 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B07EB15A60, 320 bytes long.
 Data: <01&#179;~&#176;   &#176;&#217;&#178;~&#176;   > 30 31 B3 7E B0 01 00 00 B0 D9 B2 7E B0 01 00 00 
{269} normal block at 0x000001B07EB32BE0, 16 bytes long.
 Data: <&#192;5&#179;~&#176;           > C0 35 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B07EB33270, 16 bytes long.
 Data: < 5&#179;~&#176;           > 98 35 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B07EB2D830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001B07EB323C0, 16 bytes long.
 Data: <p5&#179;~&#176;           > 70 35 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B07EB2DE30, 32 bytes long.
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{264} normal block at 0x000001B07EB327D0, 16 bytes long.
 Data: <&#184;4&#179;~&#176;           > B8 34 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B07EB32AF0, 16 bytes long.
 Data: <&#144;4&#179;~&#176;           > 90 34 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B07EB32E60, 16 bytes long.
 Data: <h4&#179;~&#176;           > 68 34 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B07EB32AA0, 16 bytes long.
 Data: <@4&#179;~&#176;           > 40 34 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B07EB32A50, 16 bytes long.
 Data: < 4&#179;~&#176;           > 18 34 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B07EB32B90, 16 bytes long.
 Data: <&#240;3&#179;~&#176;           > F0 33 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B07EB33310, 16 bytes long.
 Data: <&#224;&#229;&#178;~&#176;           > E0 E5 B2 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B07EB2E5E0, 40 bytes long.
 Data: < 3&#179;~&#176;   &#192;&#177;8 &#176;   > 10 33 B3 7E B0 01 00 00 C0 B1 38 7F B0 01 00 00 
{255} normal block at 0x000001B07EB32EB0, 16 bytes long.
 Data: <&#208;3&#179;~&#176;           > D0 33 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B07EB329B0, 16 bytes long.
 Data: <&#168;3&#179;~&#176;           > A8 33 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B07EB2D8F0, 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 0x000001B07EB32960, 16 bytes long.
 Data: <&#128;3&#179;~&#176;           > 80 33 B3 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B07EB33380, 992 bytes long.
 Data: <`)&#179;~&#176;   &#240;&#216;&#178;~&#176;   > 60 29 B3 7E B0 01 00 00 F0 D8 B2 7E B0 01 00 00 
{87} normal block at 0x000001B07EB2D890, 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 0x000001B07EB26990, 16 bytes long.
 Data: <&#240;&#232;&#178;~&#176;           > F0 E8 B2 7E B0 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001B07EB2E8F0, 40 bytes long.
 Data: <&#144;i&#178;~&#176;   &#144;&#216;&#178;~&#176;   > 90 69 B2 7E B0 01 00 00 90 D8 B2 7E B0 01 00 00 
{64} normal block at 0x000001B07EB270C0, 16 bytes long.
 Data: <&#128;&#234;,'&#246;           > 80 EA 2C 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B07EB266C0, 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 0x000001B07EB26DF0, 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 0x000001B07EB27200, 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 0x000001B07EB26760, 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 0x000001B07EB26620, 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 0x000001B07EB26DA0, 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 0x000001B07EB26850, 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 0x000001B07EB27070, 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 0x000001B07EB27160, 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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