Task 38598271
| Name | MCL1_A27_A24_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND1242_3 |
| Workunit | 31553057 |
| Created | 8 Apr 2026, 9:15:08 UTC |
| Sent | 8 Apr 2026, 9:18:53 UTC |
| Report deadline | 13 Apr 2026, 9:18:53 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 33 sec |
| CPU time | 12 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 | 211.80 MB |
| Peak swap size | 3.04 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>
11:22:41 (3484): wrapper (7.9.26016): starting
11:22:49 (3484): 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
11:23:01 (3484): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:01 (3484): 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: Illegal value for DeviceIndex: 4
11:23:36 (3484): C:/Windows/system32/cmd.exe exited; CPU time 12.968750
11:23:36 (3484): app exit status: 0x16
11:23:36 (3484): 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: 506913 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836852} normal block at 0x0000021FCA08A640, 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 0x0000021FCA08AD40, 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 0x0000021FCA08AB10, 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 0x0000021FCA08A4F0, 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 0x0000021FCA089630, 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 0x0000021FCA12DAD0, 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 0x0000021FC85763E0, 8 bytes long.
Data: < OÈ > 00 00 4F C8 1F 02 00 00
{3835482} normal block at 0x0000021FCA12D380, 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 0x0000021FC8576660, 8 bytes long.
Data: < éþÉ > A0 E9 FE C9 1F 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021FC857F620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021FC857AAF0, 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 0x0000021FC8580610, 16 bytes long.
Data: <È XÈ > C8 18 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021FC8580F70, 16 bytes long.
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{291} normal block at 0x0000021FC8579BF0, 32 bytes long.
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{289} normal block at 0x0000021FC8581380, 16 bytes long.
Data: <P XÈ > 50 18 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021FC8580B10, 16 bytes long.
Data: <( XÈ > 28 18 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021FC8580F20, 16 bytes long.
Data: < XÈ > 00 18 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021FC857B280, 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 0x0000021FC85805C0, 16 bytes long.
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{284} normal block at 0x0000021FC85790B0, 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 0x0000021FC85811A0, 16 bytes long.
Data: <`ªWÈ > 60 AA 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021FC8580ED0, 16 bytes long.
Data: <8ªWÈ > 38 AA 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021FC8580E30, 16 bytes long.
Data: < ªWÈ > 10 AA 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021FC85808E0, 16 bytes long.
Data: <è©WÈ > E8 A9 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021FC8581150, 16 bytes long.
Data: <À©WÈ > C0 A9 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021FC8580D90, 16 bytes long.
Data: < ©WÈ > 98 A9 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021FC8579D70, 32 bytes long.
Data: <CUDA_DEVICE=4 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 34 00 50 55
{275} normal block at 0x0000021FC8580C00, 16 bytes long.
Data: <p©WÈ > 70 A9 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021FC857A970, 320 bytes long.
Data: < XÈ p WÈ > 00 0C 58 C8 1F 02 00 00 70 9D 57 C8 1F 02 00 00
{273} normal block at 0x0000021FC8581290, 16 bytes long.
Data: <à XÈ > E0 17 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021FC85809D0, 16 bytes long.
Data: <¸ XÈ > B8 17 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021FC8579710, 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 0x0000021FC8580BB0, 16 bytes long.
Data: < XÈ > 90 17 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021FC8579D10, 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 0x0000021FC8580E80, 16 bytes long.
Data: <Ø XÈ > D8 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021FC85804D0, 16 bytes long.
Data: <° XÈ > B0 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021FC8581100, 16 bytes long.
Data: < XÈ > 88 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021FC8580750, 16 bytes long.
Data: <` XÈ > 60 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021FC85812E0, 16 bytes long.
Data: <8 XÈ > 38 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021FC8580660, 16 bytes long.
Data: < XÈ > 10 16 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021FC8580DE0, 16 bytes long.
Data: < µWÈ > 90 B5 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021FC857B590, 40 bytes long.
Data: <à XÈ 0– Ê > E0 0D 58 C8 1F 02 00 00 30 96 08 CA 1F 02 00 00
{259} normal block at 0x0000021FC8580A70, 16 bytes long.
Data: <ð XÈ > F0 15 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021FC8581060, 16 bytes long.
Data: <È XÈ > C8 15 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021FC85795F0, 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 0x0000021FC8580B60, 16 bytes long.
Data: <  XÈ > A0 15 58 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021FC85815A0, 992 bytes long.
Data: <` XÈ ð•WÈ > 60 0B 58 C8 1F 02 00 00 F0 95 57 C8 1F 02 00 00
{91} normal block at 0x0000021FC8579110, 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 0x0000021FC8576B60, 16 bytes long.
Data: < ±WÈ > A0 B1 57 C8 1F 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000021FC857B1A0, 40 bytes long.
Data: <`kWÈ ‘WÈ > 60 6B 57 C8 1F 02 00 00 10 91 57 C8 1F 02 00 00
{68} normal block at 0x0000021FC8577290, 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 0x0000021FC8577240, 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 0x0000021FC8576520, 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 0x0000021FC8577010, 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 0x0000021FC8576FC0, 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 0x0000021FC8577100, 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 0x0000021FC85770B0, 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 0x0000021FC8576ED0, 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 0x0000021FC8576E80, 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 0x0000021FC8576840, 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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