Task 38644218
| Name | shp2_A18_A04_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4512_6 |
| Workunit | 31589680 |
| Created | 8 May 2026, 8:05:40 UTC |
| Sent | 8 May 2026, 8:05:43 UTC |
| Report deadline | 13 May 2026, 8:05:43 UTC |
| Received | 8 May 2026, 9:00:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617833 |
| Run time | 26 min 21 sec |
| CPU time | 25 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,711.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 743.30 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:33:37 (40728): wrapper (7.9.26016): starting
10:33:37 (40728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
10:33:39 (40728): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:33:39 (40728): 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 'F:\ProgramData\BOINC\slots\0\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 'F:\ProgramData\BOINC\slots\0\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 "F:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\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
10:59:05 (40728): C:/Windows/system32/cmd.exe exited; CPU time 1538.265625
10:59:05 (40728): app exit status: 0x16
10:59:05 (40728): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 36320221 bytes.
Dumping objects ->
{3835269} normal block at 0x0000020A7C3A6F70, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000020A7C3A6560, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000020A7C3A65D0, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x0000020A7C3A6870, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000020A7C3A6AA0, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x0000020A7C3A9B40, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x0000020A7C3AAD50, 8 bytes long.
Data: < 3| > 00 00 33 7C 0A 02 00 00
{3833961} normal block at 0x0000020A7C3AB570, 8 bytes long.
Data: <À& ~ > C0 26 08 7E 0A 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020A7C3A1620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020A7C385940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000020A7C3A7560, 16 bytes long.
Data: < `:| > 98 60 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A7C3A8140, 16 bytes long.
Data: <p`:| > 70 60 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020A7C3A4AD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000020A7C3A76A0, 16 bytes long.
Data: <H`:| > 48 60 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A7C3A7790, 16 bytes long.
Data: < `:| > 20 60 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A7C3A7510, 16 bytes long.
Data: <ø_:| > F8 5F 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020A7C3A76F0, 16 bytes long.
Data: <Ð_:| > D0 5F 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020A7C3A6F00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000020A7C3A7C40, 16 bytes long.
Data: <8q8| > 38 71 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A7C3A4B30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000020A7C3A7650, 16 bytes long.
Data: < q8| > 10 71 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A7C3A7F10, 16 bytes long.
Data: <èp8| > E8 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A7C3A7740, 16 bytes long.
Data: <Àp8| > C0 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020A7C3A7240, 16 bytes long.
Data: < p8| > 98 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A7C3A7A60, 16 bytes long.
Data: <pp8| > 70 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A7C3A79C0, 16 bytes long.
Data: <Hp8| > 48 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020A7C3A5130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000020A7C3A7E70, 16 bytes long.
Data: < p8| > 20 70 38 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020A7C387020, 320 bytes long.
Data: <p~:| 0Q:| > 70 7E 3A 7C 0A 02 00 00 30 51 3A 7C 0A 02 00 00
{276} normal block at 0x0000020A7C3A7A10, 16 bytes long.
Data: <°_:| > B0 5F 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020A7C3A7C90, 16 bytes long.
Data: < _:| > 88 5F 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020A7C3A58B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000020A7C3A7880, 16 bytes long.
Data: <`_:| > 60 5F 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A7C3A5550, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000020A7C3A7BF0, 16 bytes long.
Data: <¨^:| > A8 5E 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A7C3A7600, 16 bytes long.
Data: < ^:| > 80 5E 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A7C386540, 16 bytes long.
Data: <X^:| > 58 5E 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020A7C3AAE40, 16 bytes long.
Data: <0^:| > 30 5E 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A7C3AADF0, 16 bytes long.
Data: < ^:| > 08 5E 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020A7C3AB480, 16 bytes long.
Data: <à]:| > E0 5D 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A7C3AADA0, 16 bytes long.
Data: < k:| > 80 6B 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020A7C3A6B80, 40 bytes long.
Data: < ­:| @›:| > A0 AD 3A 7C 0A 02 00 00 40 9B 3A 7C 0A 02 00 00
{262} normal block at 0x0000020A7C3AA850, 16 bytes long.
Data: <À]:| > C0 5D 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A7C3AB430, 16 bytes long.
Data: < ]:| > 98 5D 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020A7C3A5370, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000020A7C3AB110, 16 bytes long.
Data: <p]:| > 70 5D 3A 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020A7C3A5D70, 992 bytes long.
Data: < ±:| pS:| > 10 B1 3A 7C 0A 02 00 00 70 53 3A 7C 0A 02 00 00
{94} normal block at 0x0000020A7C382510, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000020A7C3AAC10, 16 bytes long.
Data: <p 9| > 70 1E 39 7C 0A 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000020A7C391E70, 40 bytes long.
Data: < ¬:| %8| > 10 AC 3A 7C 0A 02 00 00 10 25 38 7C 0A 02 00 00
{71} normal block at 0x0000020A7C3AAAD0, 16 bytes long.
Data: < êÕ”ö > 80 EA D5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020A7C3AAF80, 16 bytes long.
Data: <@éÕ”ö > 40 E9 D5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020A7C3AACB0, 16 bytes long.
Data: <øWÒ”ö > F8 57 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020A7C3AB520, 16 bytes long.
Data: <ØWÒ”ö > D8 57 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A7C3AB390, 16 bytes long.
Data: <P Ò”ö > 50 04 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A7C3AA8F0, 16 bytes long.
Data: <0 Ò”ö > 30 04 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A7C3AAEE0, 16 bytes long.
Data: <à Ò”ö > E0 02 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A7C3AB5C0, 16 bytes long.
Data: < Ò”ö > 10 04 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A7C3AB1B0, 16 bytes long.
Data: <p Ò”ö > 70 04 D2 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020A7C3AAE90, 16 bytes long.
Data: < ÀДö > 18 C0 D0 94 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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