Task 38597702
| Name | MCL1_A27_A24_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND0411_1 |
| Workunit | 31553061 |
| Created | 8 Apr 2026, 7:58:03 UTC |
| Sent | 8 Apr 2026, 9:19:17 UTC |
| Report deadline | 13 Apr 2026, 9:19:17 UTC |
| Received | 8 Apr 2026, 9:28:22 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 14 sec |
| CPU time | 15 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 | 197.48 MB |
| Peak swap size | 3.03 GB |
| Peak disk usage | 4.10 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>
11:22:58 (10112): wrapper (7.9.26016): starting
11:22:58 (10112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
11:23:02 (10112): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:02 (10112): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "C:\ProgramData\BOINC\slots\16\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\16\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\16\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 6
11:23:35 (10112): C:/Windows/system32/cmd.exe exited; CPU time 15.421875
11:23:35 (10112): app exit status: 0x16
11:23:35 (10112): 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: 512257 bytes.
Dumping objects ->
{3836863} normal block at 0x0000020AE3BCEC60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836852} normal block at 0x0000020AE3BCEFE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836841} normal block at 0x0000020AE3BCF600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3836830} normal block at 0x0000020AE3BCF280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836819} normal block at 0x0000020AE3BCF360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3836788} normal block at 0x0000020AE3B29EB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836777} normal block at 0x0000020AE3B64D90, 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 0x0000020AE1EF6940, 8 bytes long.
Data: < ìá > 00 00 EC E1 0A 02 00 00
{3835482} normal block at 0x0000020AE3B64710, 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 0x0000020AE1EF6C60, 8 bytes long.
Data: <@y¸ã > 40 79 B8 E3 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020AE1EFF070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020AE1EFA6F0, 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 0x0000020AE1F00C90, 16 bytes long.
Data: < ðá > 18 13 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020AE1F006F0, 16 bytes long.
Data: <ð ðá > F0 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020AE1EF9370, 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 0x0000020AE1F002E0, 16 bytes long.
Data: <È ðá > C8 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020AE1F00920, 16 bytes long.
Data: <  ðá > A0 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020AE1F000B0, 16 bytes long.
Data: <x ðá > 78 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020AE1F007E0, 16 bytes long.
Data: <P ðá > 50 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020AE1EFB210, 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 0x0000020AE1F004C0, 16 bytes long.
Data: < ¦ïá > 88 A6 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020AE1EF8D10, 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 0x0000020AE1F00060, 16 bytes long.
Data: <`¦ïá > 60 A6 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020AE1F001F0, 16 bytes long.
Data: <8¦ïá > 38 A6 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020AE1F00010, 16 bytes long.
Data: < ¦ïá > 10 A6 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020AE1F00D30, 16 bytes long.
Data: <è¥ïá > E8 A5 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020AE1F003D0, 16 bytes long.
Data: <À¥ïá > C0 A5 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020AE1F00330, 16 bytes long.
Data: < ¥ïá > 98 A5 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020AE1EF9550, 32 bytes long.
Data: <CUDA_DEVICE=6 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 36 00 50 55
{275} normal block at 0x0000020AE1F00510, 16 bytes long.
Data: <p¥ïá > 70 A5 EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020AE1EFA570, 320 bytes long.
Data: < ðá P•ïá > 10 05 F0 E1 0A 02 00 00 50 95 EF E1 0A 02 00 00
{273} normal block at 0x0000020AE1EFFF20, 16 bytes long.
Data: <0 ðá > 30 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020AE1F001A0, 16 bytes long.
Data: < ðá > 08 12 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020AE1EF8E90, 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 0x0000020AE1F00740, 16 bytes long.
Data: <à ðá > E0 11 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020AE1EF9130, 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 0x0000020AE1EFFED0, 16 bytes long.
Data: <( ðá > 28 11 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020AE1F00C40, 16 bytes long.
Data: < ðá > 00 11 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020AE1F00600, 16 bytes long.
Data: <Ø ðá > D8 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020AE1F00150, 16 bytes long.
Data: <° ðá > B0 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020AE1EFFFC0, 16 bytes long.
Data: < ðá > 88 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020AE1F00D80, 16 bytes long.
Data: <` ðá > 60 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020AE1F00BF0, 16 bytes long.
Data: < ®ïá > 90 AE EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020AE1EFAE90, 40 bytes long.
Data: <ð ðá °ž²ã > F0 0B F0 E1 0A 02 00 00 B0 9E B2 E3 0A 02 00 00
{259} normal block at 0x0000020AE1F00380, 16 bytes long.
Data: <@ ðá > 40 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020AE1F00B00, 16 bytes long.
Data: < ðá > 18 10 F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020AE1EF94F0, 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 0x0000020AE1EFFE80, 16 bytes long.
Data: <ð ðá > F0 0F F0 E1 0A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020AE1F00FF0, 992 bytes long.
Data: < þïá ð”ïá > 80 FE EF E1 0A 02 00 00 F0 94 EF E1 0A 02 00 00
{91} normal block at 0x0000020AE1EF8C50, 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 0x0000020AE1EF66C0, 16 bytes long.
Data: < ¯ïá > 00 AF EF E1 0A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000020AE1EFAF00, 40 bytes long.
Data: <Àfïá PŒïá > C0 66 EF E1 0A 02 00 00 50 8C EF E1 0A 02 00 00
{68} normal block at 0x0000020AE1EF6C10, 16 bytes long.
Data: < ê²Wö > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020AE1EF5F90, 16 bytes long.
Data: <@é²Wö > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020AE1EF6800, 16 bytes long.
Data: <øW¯Wö > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020AE1EF6BC0, 16 bytes long.
Data: <ØW¯Wö > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020AE1EF6210, 16 bytes long.
Data: <P ¯Wö > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020AE1EF64E0, 16 bytes long.
Data: <0 ¯Wö > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020AE1EF6D00, 16 bytes long.
Data: <à ¯Wö > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020AE1EF68F0, 16 bytes long.
Data: < ¯Wö > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020AE1EF6B20, 16 bytes long.
Data: <p ¯Wö > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020AE1EF67B0, 16 bytes long.
Data: < À­Wö > 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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