Task 38643342
| Name | shp2_A08_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2590_4 |
| Workunit | 31589627 |
| Created | 7 May 2026, 12:40:21 UTC |
| Sent | 7 May 2026, 12:40:26 UTC |
| Report deadline | 12 May 2026, 12:40:26 UTC |
| Received | 7 May 2026, 12:57:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613873 |
| Run time | 3 min 17 sec |
| CPU time | 1 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,776.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.33 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:54:08 (12952): wrapper (7.9.26016): starting
14:54:08 (12952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
14:54:10 (12952): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:54:10 (12952): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
14:56:18 (12952): C:/Windows/system32/cmd.exe exited; CPU time 112.562500
14:56:18 (12952): app exit status: 0x16
14:56:18 (12952): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 2015501 bytes.
Dumping objects ->
{3835214} normal block at 0x000001E7C9C10ED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000001E7C9C112C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001E7C9C11250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835181} normal block at 0x000001E7C9C10990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x000001E7C9C10D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835139} normal block at 0x000001E7C9CBB600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835128} normal block at 0x000001E7C9DD4500, 140 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) : {3835125} normal block at 0x000001E7C8137920, 8 bytes long.
Data: < ¤Éç > 00 00 A4 C9 E7 01 00 00
{3834527} normal block at 0x000001E7C9DD38D0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000001E7C81377E0, 8 bytes long.
Data: < WÝÉç > 00 57 DD C9 E7 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E7C8140D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E7C812ADC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001E7C8141FC0, 16 bytes long.
Data: <è4 Èç > E8 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E7C81426A0, 16 bytes long.
Data: <À4 Èç > C0 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E7C813D830, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001E7C8141CF0, 16 bytes long.
Data: < 4 Èç > 98 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E7C8142420, 16 bytes long.
Data: <p4 Èç > 70 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E7C8141DE0, 16 bytes long.
Data: <H4 Èç > 48 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E7C8142B50, 16 bytes long.
Data: < 4 Èç > 20 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E7C813C320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001E7C81423D0, 16 bytes long.
Data: <øÐ Èç > F8 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E7C813DBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001E7C8142B00, 16 bytes long.
Data: <ÐÐ Èç > D0 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E7C8142150, 16 bytes long.
Data: <¨Ð Èç > A8 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E7C81421A0, 16 bytes long.
Data: < Ð Èç > 80 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E7C8142100, 16 bytes long.
Data: <XÐ Èç > 58 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E7C8142650, 16 bytes long.
Data: <0Ð Èç > 30 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E7C8142290, 16 bytes long.
Data: < Ð Èç > 08 D0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E7C813D770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001E7C8142830, 16 bytes long.
Data: <àÏ Èç > E0 CF 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E7C813CFE0, 320 bytes long.
Data: <0( Èç p× Èç > 30 28 14 C8 E7 01 00 00 70 D7 13 C8 E7 01 00 00
{268} normal block at 0x000001E7C8142740, 16 bytes long.
Data: < 4 Èç > 00 34 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E7C8142AB0, 16 bytes long.
Data: <Ø3 Èç > D8 33 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E7C813D470, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001E7C8142330, 16 bytes long.
Data: <°3 Èç > B0 33 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E7C813D890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001E7C8142600, 16 bytes long.
Data: <ø2 Èç > F8 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E7C81429C0, 16 bytes long.
Data: <Ð2 Èç > D0 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E7C8141F70, 16 bytes long.
Data: <¨2 Èç > A8 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E7C8142970, 16 bytes long.
Data: < 2 Èç > 80 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E7C8141F20, 16 bytes long.
Data: <X2 Èç > 58 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E7C81427E0, 16 bytes long.
Data: <02 Èç > 30 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E7C81422E0, 16 bytes long.
Data: < À Èç > 10 C0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E7C813C010, 40 bytes long.
Data: <à" Èç ¶ËÉç > E0 22 14 C8 E7 01 00 00 00 B6 CB C9 E7 01 00 00
{254} normal block at 0x000001E7C8142010, 16 bytes long.
Data: < 2 Èç > 10 32 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E7C8142A60, 16 bytes long.
Data: <è1 Èç > E8 31 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E7C813D2F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001E7C81428D0, 16 bytes long.
Data: <À1 Èç > C0 31 14 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E7C81431C0, 992 bytes long.
Data: <Ð( Èç ðÒ Èç > D0 28 14 C8 E7 01 00 00 F0 D2 13 C8 E7 01 00 00
{86} normal block at 0x000001E7C813D7D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001E7C8137240, 16 bytes long.
Data: <ðÀ Èç > F0 C0 13 C8 E7 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E7C813C0F0, 40 bytes long.
Data: <@r Èç Ð× Èç > 40 72 13 C8 E7 01 00 00 D0 D7 13 C8 E7 01 00 00
{63} normal block at 0x000001E7C81375B0, 16 bytes long.
Data: < ê‚ ö > 80 EA 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E7C81380F0, 16 bytes long.
Data: <@é‚ ö > 40 E9 82 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E7C81379C0, 16 bytes long.
Data: <øW ö > F8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E7C81374C0, 16 bytes long.
Data: <ØW ö > D8 57 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E7C8137A60, 16 bytes long.
Data: <P ö > 50 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E7C8138050, 16 bytes long.
Data: <0 ö > 30 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E7C8137F60, 16 bytes long.
Data: <à ö > E0 02 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E7C81376A0, 16 bytes long.
Data: < ö > 10 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E7C8137B50, 16 bytes long.
Data: <p ö > 70 04 7F 1C F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E7C8137FB0, 16 bytes long.
Data: < À} ö > 18 C0 7D 1C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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