Task 38644175
| Name | shp2_A08_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9948_5 |
| Workunit | 31589630 |
| Created | 8 May 2026, 6:46:52 UTC |
| Sent | 8 May 2026, 6:46:57 UTC |
| Report deadline | 13 May 2026, 6:46:57 UTC |
| Received | 8 May 2026, 7:09:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 611392 |
| Run time | 16 min 37 sec |
| CPU time | 12 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,991.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 812.02 MB |
| Peak swap size | 2.44 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:54:44 (1772): wrapper (7.9.26016): starting
08:54:44 (1772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
08:54:48 (1772): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:54:48 (1772): 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
09:08:30 (1772): C:/Windows/system32/cmd.exe exited; CPU time 775.593750
09:08:30 (1772): app exit status: 0x16
09:08:30 (1772): 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: 8764799 bytes.
Dumping objects ->
{3835193} normal block at 0x00000185F0D8BC40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x00000185F0D8B700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x00000185F0D8BA10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835160} normal block at 0x00000185EF26D6E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835149} normal block at 0x00000185EF26D440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835118} normal block at 0x00000185F0DD4B80, 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) : {3835105} normal block at 0x00000185EF267040, 8 bytes long.
Data: < ´ð… > 00 00 B4 F0 85 01 00 00
{3833963} normal block at 0x00000185EF266FF0, 8 bytes long.
Data: <0Jæð… > 30 4A E6 F0 85 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000185EF271770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000185EF2742B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000185EF272DF0, 16 bytes long.
Data: < >'ï… > 98 3E 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000185EF2728F0, 16 bytes long.
Data: <p>'ï… > 70 3E 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000185EF26BF00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000185EF2733E0, 16 bytes long.
Data: <H>'ï… > 48 3E 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000185EF2727B0, 16 bytes long.
Data: < >'ï… > 20 3E 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000185EF272DA0, 16 bytes long.
Data: <ø='ï… > F8 3D 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000185EF272D00, 16 bytes long.
Data: <Ð='ï… > D0 3D 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000185EF26D9F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000185EF272EE0, 16 bytes long.
Data: <H&'ï… > 48 26 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000185EF26BC60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000185EF272C60, 16 bytes long.
Data: < &'ï… > 20 26 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000185EF272D50, 16 bytes long.
Data: <ø%'ï… > F8 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000185EF273570, 16 bytes long.
Data: <Ð%'ï… > D0 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000185EF272A80, 16 bytes long.
Data: <¨%'ï… > A8 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000185EF273390, 16 bytes long.
Data: < %'ï… > 80 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000185EF272CB0, 16 bytes long.
Data: <X%'ï… > 58 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000185EF26BC00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000185EF2732A0, 16 bytes long.
Data: <0%'ï… > 30 25 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000185EF272530, 320 bytes long.
Data: < 2'ï… ¼&ï… > A0 32 27 EF 85 01 00 00 00 BC 26 EF 85 01 00 00
{277} normal block at 0x00000185EF2731B0, 16 bytes long.
Data: <°='ï… > B0 3D 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000185EF272990, 16 bytes long.
Data: < ='ï… > 88 3D 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000185EF26BF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000185EF273520, 16 bytes long.
Data: <`='ï… > 60 3D 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000185EF26C0E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000185EF2728A0, 16 bytes long.
Data: <¨<'ï… > A8 3C 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000185EF272A30, 16 bytes long.
Data: < <'ï… > 80 3C 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000185EF273070, 16 bytes long.
Data: <X<'ï… > 58 3C 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000185EF272850, 16 bytes long.
Data: <0<'ï… > 30 3C 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000185EF272B70, 16 bytes long.
Data: < <'ï… > 08 3C 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000185EF273160, 16 bytes long.
Data: <à;'ï… > E0 3B 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000185EF273020, 16 bytes long.
Data: < Ù&ï… > 80 D9 26 EF 85 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000185EF26D980, 40 bytes long.
Data: < 0'ï… KÝð… > 20 30 27 EF 85 01 00 00 80 4B DD F0 85 01 00 00
{263} normal block at 0x00000185EF272940, 16 bytes long.
Data: <À;'ï… > C0 3B 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000185EF272C10, 16 bytes long.
Data: < ;'ï… > 98 3B 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000185EF26C260, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000185EF273610, 16 bytes long.
Data: <p;'ï… > 70 3B 27 EF 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000185EF273B70, 992 bytes long.
Data: < 6'ï… `Â&ï… > 10 36 27 EF 85 01 00 00 60 C2 26 EF 85 01 00 00
{95} normal block at 0x00000185EF26C020, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000185EF266BE0, 16 bytes long.
Data: <0Ø&ï… > 30 D8 26 EF 85 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000185EF26D830, 40 bytes long.
Data: <àk&ï… À&ï… > E0 6B 26 EF 85 01 00 00 20 C0 26 EF 85 01 00 00
{72} normal block at 0x00000185EF266F50, 16 bytes long.
Data: < êÌ9ö > 80 EA CC 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000185EF266AF0, 16 bytes long.
Data: <@éÌ9ö > 40 E9 CC 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000185EF266F00, 16 bytes long.
Data: <øWÉ9ö > F8 57 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000185EF266D70, 16 bytes long.
Data: <ØWÉ9ö > D8 57 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000185EF266D20, 16 bytes long.
Data: <P É9ö > 50 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000185EF267770, 16 bytes long.
Data: <0 É9ö > 30 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000185EF2675E0, 16 bytes long.
Data: <à É9ö > E0 02 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000185EF267400, 16 bytes long.
Data: < É9ö > 10 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000185EF266960, 16 bytes long.
Data: <p É9ö > 70 04 C9 39 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000185EF266910, 16 bytes long.
Data: < ÀÇ9ö > 18 C0 C7 39 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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