Task 38612126
| Name | MCL1_A19_A23_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4306_1 |
| Workunit | 31558002 |
| Created | 16 Apr 2026, 3:22:43 UTC |
| Sent | 16 Apr 2026, 3:22:50 UTC |
| Report deadline | 21 Apr 2026, 3:22:50 UTC |
| Received | 16 Apr 2026, 13:43:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617454 |
| Run time | 2 hours 4 min 4 sec |
| CPU time | 1 hours 58 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 37,179.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.15 MB |
| Peak swap size | 8.14 GB |
| Peak disk usage | 2.91 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>
13:40:07 (19232): wrapper (7.9.26016): starting
13:40:07 (19232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
13:40:08 (19232): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:40:08 (19232): 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 'D:\Boinc\Data\slots\2\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 'D:\Boinc\Data\slots\2\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 "D:\Boinc\Data\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\Data\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
15:42:24 (19232): C:/Windows/system32/cmd.exe exited; CPU time 7086.046875
15:42:24 (19232): app exit status: 0x16
15:42:24 (19232): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 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: 127545025 bytes.
Dumping objects ->
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{3835269} normal block at 0x0000020436021240, 32 bytes long.
Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835258} normal block at 0x0000020436021420, 32 bytes long.
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{3835247} normal block at 0x00000204360214E0, 32 bytes long.
Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835236} normal block at 0x0000020436021D80, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835205} normal block at 0x0000020435F8C560, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{3835194} normal block at 0x000002043435CC40, 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) : {3835191} normal block at 0x00000204342FD7C0, 8 bytes long.
Data: < l4 > 00 00 6C 34 04 02 00 00
{3834568} normal block at 0x000002043435C690, 141 bytes long.
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Data: <°Ø.4 > B0 D8 2E 34 04 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000204342F0FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000204342F1CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x0000020434306400, 16 bytes long.
Data: <°h04 > B0 68 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020434303880, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000020434305AF0, 16 bytes long.
Data: < ï.4 > 98 EF 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
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Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000204343061D0, 16 bytes long.
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{282} normal block at 0x0000020434305C30, 16 bytes long.
Data: <Hï.4 > 48 EF 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020434305820, 16 bytes long.
Data: < ï.4 > 20 EF 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020434305E10, 16 bytes long.
Data: <øî.4 > F8 EE 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020434305C80, 16 bytes long.
Data: <Ðî.4 > D0 EE 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020434305FF0, 16 bytes long.
Data: <¨î.4 > A8 EE 2E 34 04 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020434300AB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000020434305B90, 16 bytes long.
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{275} normal block at 0x00000204342EEE80, 320 bytes long.
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Data: <hh04 > 68 68 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000204343011D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000020434306130, 16 bytes long.
Data: <@h04 > 40 68 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020434301770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000020434305FA0, 16 bytes long.
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Data: <`g04 > 60 67 30 34 04 02 00 00 00 00 00 00 00 00 00 00
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{266} normal block at 0x0000020434305BE0, 16 bytes long.
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{265} normal block at 0x00000204343056E0, 16 bytes long.
Data: <èf04 > E8 66 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020434305EB0, 16 bytes long.
Data: <Àf04 > C0 66 30 34 04 02 00 00 00 00 00 00 00 00 00 00
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{260} normal block at 0x00000204343057D0, 16 bytes long.
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{259} normal block at 0x0000020434306180, 16 bytes long.
Data: <xf04 > 78 66 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020434301710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000204343063B0, 16 bytes long.
Data: <Pf04 > 50 66 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020434306650, 992 bytes long.
Data: <°c04 04 > B0 63 30 34 04 02 00 00 10 17 30 34 04 02 00 00
{92} normal block at 0x0000020434300B70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000204342FD220, 16 bytes long.
Data: <p<04 > 70 3C 30 34 04 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000020434303C70, 40 bytes long.
Data: < Ò/4 p 04 > 20 D2 2F 34 04 02 00 00 70 0B 30 34 04 02 00 00
{69} normal block at 0x00000204342FD4A0, 16 bytes long.
Data: < êÝ»÷ > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000204342FD9F0, 16 bytes long.
Data: <@éÝ»÷ > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000204342FDB30, 16 bytes long.
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{66} normal block at 0x00000204342FDA40, 16 bytes long.
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{65} normal block at 0x00000204342FD5E0, 16 bytes long.
Data: <P Ú»÷ > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000204342FD1D0, 16 bytes long.
Data: <0 Ú»÷ > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000204342FD720, 16 bytes long.
Data: <à Ú»÷ > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000204342FD680, 16 bytes long.
Data: < Ú»÷ > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000204342FD950, 16 bytes long.
Data: <p Ú»÷ > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000204342FD3B0, 16 bytes long.
Data: < ÀØ»÷ > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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