Task 38643632
| Name | shp2_A04_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0890_4 |
| Workunit | 31589605 |
| Created | 7 May 2026, 16:37:02 UTC |
| Sent | 7 May 2026, 16:37:05 UTC |
| Report deadline | 12 May 2026, 16:37:05 UTC |
| Received | 7 May 2026, 16:49:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609938 |
| Run time | 9 min 43 sec |
| CPU time | 8 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,047.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.32 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Det g�r inte att k�ra (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:38:41 (9960): wrapper (7.9.26016): starting
18:38:41 (9960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
18:38:59 (9960): Library/usr/bin/tar.exe exited; CPU time 0.078125
18:38:59 (9960): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
18:48:02 (9960): C:/Windows/system32/cmd.exe exited; CPU time 516.406250
18:48:02 (9960): app exit status: 0x16
18:48:02 (9960): 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: 7829161 bytes.
Dumping objects ->
{3835433} normal block at 0x00000251CF58D6C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835422} normal block at 0x00000251CD964E40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835411} normal block at 0x00000251CD964DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835400} normal block at 0x00000251CD964CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835389} normal block at 0x00000251CD964C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835358} normal block at 0x00000251CF5D9280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835345} normal block at 0x00000251CD95F760, 8 bytes long.
Data: < ñÍQ > 00 00 F1 CD 51 02 00 00
{3833957} normal block at 0x00000251CD95F490, 8 bytes long.
Data: < ;cÏQ > 90 3B 63 CF 51 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000251CD961230, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000251CD956BA0, 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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{293} normal block at 0x00000251CD965F40, 16 bytes long.
Data: < i–ÍQ > 90 69 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000251CD960020, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <hi–ÍQ > 68 69 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
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{289} normal block at 0x00000251CD965B80, 16 bytes long.
Data: < i–ÍQ > 18 69 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000251CD966580, 16 bytes long.
Data: <ðh–ÍQ > F0 68 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000251CD965070, 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 0x00000251CD9661C0, 16 bytes long.
Data: <Øò”ÍQ > D8 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000251CD960380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000251CD966300, 16 bytes long.
Data: <°ò”ÍQ > B0 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000251CD965EF0, 16 bytes long.
Data: < ò”ÍQ > 88 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000251CD965F90, 16 bytes long.
Data: <`ò”ÍQ > 60 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000251CD9657C0, 16 bytes long.
Data: <8ò”ÍQ > 38 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000251CD965A40, 16 bytes long.
Data: < ò”ÍQ > 10 F2 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000251CD9662B0, 16 bytes long.
Data: <èñ”ÍQ > E8 F1 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000251CD960140, 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 0x00000251CD9659A0, 16 bytes long.
Data: <Àñ”ÍQ > C0 F1 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000251CD94F1C0, 320 bytes long.
Data: < Y–ÍQ @ –ÍQ > A0 59 96 CD 51 02 00 00 40 01 96 CD 51 02 00 00
{274} normal block at 0x00000251CD965B30, 16 bytes long.
Data: <Ðh–ÍQ > D0 68 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000251CD966080, 16 bytes long.
Data: <¨h–ÍQ > A8 68 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000251CD960800, 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 0x00000251CD965900, 16 bytes long.
Data: < h–ÍQ > 80 68 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000251CD960260, 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 0x00000251CD965720, 16 bytes long.
Data: <Èg–ÍQ > C8 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000251CD9664E0, 16 bytes long.
Data: < g–ÍQ > A0 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000251CD966170, 16 bytes long.
Data: <xg–ÍQ > 78 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000251CD965950, 16 bytes long.
Data: <Pg–ÍQ > 50 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000251CD965DB0, 16 bytes long.
Data: <(g–ÍQ > 28 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000251CD965BD0, 16 bytes long.
Data: < g–ÍQ > 00 67 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000251CD966440, 16 bytes long.
Data: <`M–ÍQ > 60 4D 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000251CD964D60, 40 bytes long.
Data: <@d–ÍQ ’]ÏQ > 40 64 96 CD 51 02 00 00 80 92 5D CF 51 02 00 00
{260} normal block at 0x00000251CD966120, 16 bytes long.
Data: <àf–ÍQ > E0 66 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000251CD965770, 16 bytes long.
Data: <¸f–ÍQ > B8 66 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000251CD9607A0, 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 0x00000251CD965EA0, 16 bytes long.
Data: < f–ÍQ > 90 66 96 CD 51 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000251CD966690, 992 bytes long.
Data: < ^–ÍQ   –ÍQ > A0 5E 96 CD 51 02 00 00 A0 07 96 CD 51 02 00 00
{92} normal block at 0x00000251CD95FCC0, 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 0x00000251CD95EDB0, 16 bytes long.
Data: <Àî”ÍQ > C0 EE 94 CD 51 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000251CD94EEC0, 40 bytes long.
Data: <°í•ÍQ Àü•ÍQ > B0 ED 95 CD 51 02 00 00 C0 FC 95 CD 51 02 00 00
{69} normal block at 0x00000251CD95F670, 16 bytes long.
Data: < êU%÷ > 80 EA 55 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000251CD95F300, 16 bytes long.
Data: <@éU%÷ > 40 E9 55 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000251CD95E9A0, 16 bytes long.
Data: <øWR%÷ > F8 57 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000251CD95E950, 16 bytes long.
Data: <ØWR%÷ > D8 57 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000251CD95F030, 16 bytes long.
Data: <P R%÷ > 50 04 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000251CD95F8A0, 16 bytes long.
Data: <0 R%÷ > 30 04 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000251CD95EC20, 16 bytes long.
Data: <à R%÷ > E0 02 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000251CD95F5D0, 16 bytes long.
Data: < R%÷ > 10 04 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000251CD95F800, 16 bytes long.
Data: <p R%÷ > 70 04 52 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000251CD95F850, 16 bytes long.
Data: < ÀP%÷ > 18 C0 50 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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