Task 38597320

Name MCL1_A40_A25_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND4555_0
Workunit 31553223
Created 8 Apr 2026, 7:45:56 UTC
Sent 8 Apr 2026, 8:17:28 UTC
Report deadline 13 Apr 2026, 8:17:28 UTC
Received 8 Apr 2026, 8:37:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643393
Run time 3 min 53 sec
CPU time 7 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 237.82 MB
Peak swap size 3.07 GB
Peak disk usage 2.74 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:22:22 (16164): wrapper (7.9.26016): starting
10:22:22 (16164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
run.bat
run.sh
10:23:26 (16164): Library/usr/bin/tar.exe exited; CPU time 0.078125
10:23:26 (16164): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\15\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\15\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\15\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 1
10:24:14 (16164): C:/Windows/system32/cmd.exe exited; CPU time 7.187500
10:24:14 (16164): app exit status: 0x16
10:24:14 (16164): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 989141 bytes.
Dumping objects ->
{3836862} normal block at 0x0000017215575DC0, 48 bytes long.
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{3836851} normal block at 0x0000017215575B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836840} normal block at 0x0000017215575E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836829} normal block at 0x0000017215575650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836818} normal block at 0x0000017215575500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836787} normal block at 0x00000172156C98B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836776} normal block at 0x0000017215727600, 141 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) : {3836773} normal block at 0x0000017213AA6A00, 8 bytes long.
 Data: <  &#167; r   > 00 00 A7 13 72 01 00 00 
{3835482} normal block at 0x00000172157271F0, 141 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 0x0000017213AA6730, 8 bytes long.
 Data: <&#160;&#233;W r   > A0 E9 57 15 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017213AAF600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017213AAAAD0, 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 0x0000017213AB09B0, 16 bytes long.
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{292} normal block at 0x0000017213AB11D0, 16 bytes long.
 Data: <  &#171; r           > 80 18 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017213AA9C30, 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 0x0000017213AB0410, 16 bytes long.
 Data: <X &#171; r           > 58 18 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017213AB0870, 16 bytes long.
 Data: <0 &#171; r           > 30 18 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017213AB0AA0, 16 bytes long.
 Data: <  &#171; r           > 08 18 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017213AB07D0, 16 bytes long.
 Data: <&#224; &#171; r           > E0 17 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017213AAB5E0, 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 0x0000017213AB0E10, 16 bytes long.
 Data: <h&#170;&#170; r           > 68 AA AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017213AA9030, 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 0x0000017213AB06E0, 16 bytes long.
 Data: <@&#170;&#170; r           > 40 AA AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017213AB1270, 16 bytes long.
 Data: < &#170;&#170; r           > 18 AA AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017213AB0DC0, 16 bytes long.
 Data: <&#240;&#169;&#170; r           > F0 A9 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017213AB0EB0, 16 bytes long.
 Data: <&#200;&#169;&#170; r           > C8 A9 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017213AB0820, 16 bytes long.
 Data: <&#160;&#169;&#170; r           > A0 A9 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017213AB0C80, 16 bytes long.
 Data: <x&#169;&#170; r           > 78 A9 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017213AA9810, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x0000017213AB0C30, 16 bytes long.
 Data: <P&#169;&#170; r           > 50 A9 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017213AAA950, 320 bytes long.
 Data: <0 &#171; r     &#170; r   > 30 0C AB 13 72 01 00 00 10 98 AA 13 72 01 00 00 
{273} normal block at 0x0000017213AB0690, 16 bytes long.
 Data: <&#192; &#171; r           > C0 17 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017213AB0500, 16 bytes long.
 Data: <  &#171; r           > 98 17 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017213AA96F0, 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 0x0000017213AB1360, 16 bytes long.
 Data: <p &#171; r           > 70 17 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017213AA97B0, 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 0x0000017213AB0BE0, 16 bytes long.
 Data: <&#184; &#171; r           > B8 16 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017213AB1180, 16 bytes long.
 Data: <  &#171; r           > 90 16 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017213AB1130, 16 bytes long.
 Data: <h &#171; r           > 68 16 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017213AB0D20, 16 bytes long.
 Data: <@ &#171; r           > 40 16 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017213AB0CD0, 16 bytes long.
 Data: <  &#171; r           > 18 16 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017213AB0640, 16 bytes long.
 Data: <&#240; &#171; r           > F0 15 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017213AB0780, 16 bytes long.
 Data: <@&#179;&#170; r           > 40 B3 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017213AAB340, 40 bytes long.
 Data: <  &#171; r   &#176; l r   > 80 07 AB 13 72 01 00 00 B0 98 6C 15 72 01 00 00 
{259} normal block at 0x0000017213AB0B90, 16 bytes long.
 Data: <&#208; &#171; r           > D0 15 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017213AB04B0, 16 bytes long.
 Data: <&#168; &#171; r           > A8 15 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017213AA91B0, 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 0x0000017213AB05F0, 16 bytes long.
 Data: <  &#171; r           > 80 15 AB 13 72 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017213AB1580, 992 bytes long.
 Data: <&#240; &#171; r   &#176;&#145;&#170; r   > F0 05 AB 13 72 01 00 00 B0 91 AA 13 72 01 00 00 
{91} normal block at 0x0000017213AA9990, 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 0x0000017213AA69B0, 16 bytes long.
 Data: < &#180;&#170; r           > 20 B4 AA 13 72 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017213AAB420, 40 bytes long.
 Data: <&#176;i&#170; r     &#170; r   > B0 69 AA 13 72 01 00 00 90 99 AA 13 72 01 00 00 
{68} normal block at 0x0000017213AA6500, 16 bytes long.
 Data: < &#234;&#178;W&#246;           > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017213AA6F00, 16 bytes long.
 Data: <@&#233;&#178;W&#246;           > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017213AA6C80, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017213AA6FA0, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017213AA7220, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017213AA6550, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017213AA6AF0, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017213AA65A0, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017213AA6D20, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017213AA6C30, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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