Task 38644433
| Name | shp2_A05_A25_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND3016_4 |
| Workunit | 31589914 |
| Created | 8 May 2026, 16:34:05 UTC |
| Sent | 8 May 2026, 16:34:10 UTC |
| Report deadline | 13 May 2026, 16:34:10 UTC |
| Received | 8 May 2026, 19:06:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642776 |
| Run time | 2 hours 32 min 20 sec |
| CPU time | 2 hours 33 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 904.81 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 3.16 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:36:10 (20864): wrapper (7.9.26016): starting
18:36:10 (20864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
18:36:12 (20864): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:36:12 (20864): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
21:04:47 (20864): C:/Windows/system32/cmd.exe exited; CPU time 9202.468750
21:04:47 (20864): app exit status: 0x16
21:04:47 (20864): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 141002053 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
{3835307} normal block at 0x000002DB3356DCB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000002DB3356E490, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000002DB3356DF50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000002DB30F44EF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x000002DB335BB530, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000002DB335CF030, 102 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) : {3835229} normal block at 0x000002DB30F39740, 8 bytes long.
Data: < .1Û > 00 00 2E 31 DB 02 00 00
{3834583} normal block at 0x000002DB335CF710, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000002DB30F38E80, 8 bytes long.
Data: <°Ÿö0Û > B0 9F F6 30 DB 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002DB30F31280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002DB30F3AC40, 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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Data: <0uô0Û > 30 75 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002DB30F42620, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002DB30F46810, 16 bytes long.
Data: < uô0Û > 08 75 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
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Data: <¸tô0Û > B8 74 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002DB30F46AE0, 16 bytes long.
Data: < tô0Û > 90 74 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002DB30F450B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002DB30F464F0, 16 bytes long.
Data: <x ó0Û > 78 07 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002DB30F42DA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002DB30F46590, 16 bytes long.
Data: <P ó0Û > 50 07 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002DB30F46A90, 16 bytes long.
Data: <( ó0Û > 28 07 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002DB30F467C0, 16 bytes long.
Data: < ó0Û > 00 07 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002DB30F46A40, 16 bytes long.
Data: <Ø ó0Û > D8 06 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002DB30F47120, 16 bytes long.
Data: <° ó0Û > B0 06 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002DB30F469F0, 16 bytes long.
Data: < ó0Û > 88 06 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002DB30F41F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002DB30F462C0, 16 bytes long.
Data: <` ó0Û > 60 06 F3 30 DB 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002DB30F30660, 320 bytes long.
Data: <Àbô0Û ô0Û > C0 62 F4 30 DB 02 00 00 00 1F F4 30 DB 02 00 00
{280} normal block at 0x000002DB30F46CC0, 16 bytes long.
Data: <ptô0Û > 70 74 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002DB30F46F90, 16 bytes long.
Data: <Htô0Û > 48 74 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002DB30F425C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002DB30F46900, 16 bytes long.
Data: < tô0Û > 20 74 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002DB30F42140, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002DB30F46360, 16 bytes long.
Data: <hsô0Û > 68 73 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002DB30F46400, 16 bytes long.
Data: <@sô0Û > 40 73 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002DB30F465E0, 16 bytes long.
Data: < sô0Û > 18 73 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002DB30F469A0, 16 bytes long.
Data: <ðrô0Û > F0 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002DB30F466D0, 16 bytes long.
Data: <Èrô0Û > C8 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002DB30F46770, 16 bytes long.
Data: < rô0Û > A0 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002DB30F47170, 16 bytes long.
Data: <@Pô0Û > 40 50 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002DB30F45040, 40 bytes long.
Data: <pqô0Û 0µ[3Û > 70 71 F4 30 DB 02 00 00 30 B5 5B 33 DB 02 00 00
{266} normal block at 0x000002DB30F46F40, 16 bytes long.
Data: < rô0Û > 80 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002DB30F46C70, 16 bytes long.
Data: <Xrô0Û > 58 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002DB30F42260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002DB30F46EA0, 16 bytes long.
Data: <0rô0Û > 30 72 F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002DB30F47230, 992 bytes long.
Data: < nô0Û `"ô0Û > A0 6E F4 30 DB 02 00 00 60 22 F4 30 DB 02 00 00
{98} normal block at 0x000002DB30F42320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002DB30F396F0, 16 bytes long.
Data: <`Oô0Û > 60 4F F4 30 DB 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002DB30F44F60, 40 bytes long.
Data: <ð–ó0Û #ô0Û > F0 96 F3 30 DB 02 00 00 20 23 F4 30 DB 02 00 00
{75} normal block at 0x000002DB30F397E0, 16 bytes long.
Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002DB30F396A0, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002DB30F399C0, 16 bytes long.
Data: <øWS-ö > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002DB30F39B00, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002DB30F39AB0, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002DB30F39D30, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002DB30F39650, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002DB30F39BF0, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002DB30F39A60, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002DB30F39790, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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