Task 38643725
| Name | shp2_A10_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4499_1 |
| Workunit | 31589643 |
| Created | 7 May 2026, 18:06:32 UTC |
| Sent | 7 May 2026, 18:06:38 UTC |
| Report deadline | 12 May 2026, 18:06:38 UTC |
| Received | 7 May 2026, 18:29:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 1 min 25 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 763.51 MB |
| Peak swap size | 8.65 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:27:08 (8116): wrapper (7.9.26016): starting
20:27:08 (8116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
20:27:09 (8116): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:27:09 (8116): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
20:27:54 (8116): C:/Windows/system32/cmd.exe exited; CPU time 33.812500
20:27:54 (8116): app exit status: 0x16
20:27:54 (8116): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 710817 bytes.
Dumping objects ->
{3835298} normal block at 0x000001E889B28520, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000001E889B286E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001E889B282F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000001E887D88920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001E887D88D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000001E889AD0520, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000001E889AC4690, 235 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) : {3835209} normal block at 0x000001E887D7F3E0, 8 bytes long.
Data: < Ó‡è > 00 00 D3 87 E8 01 00 00
{3834587} normal block at 0x000001E889AC47C0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001E887D7EFD0, 8 bytes long.
Data: <pšµ‰è > 70 9A B5 89 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E887D769D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E887D76260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E887D8A3C0, 16 bytes long.
Data: <ȴ؇è > C8 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E887D8A370, 16 bytes long.
Data: < ´Ø‡è > A0 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E887D84000, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E887D8A280, 16 bytes long.
Data: <x´Ø‡è > 78 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E887D8A230, 16 bytes long.
Data: <P´Ø‡è > 50 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E887D8A1E0, 16 bytes long.
Data: <(´Ø‡è > 28 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E887D8B0E0, 16 bytes long.
Data: < ´Ø‡è > 00 B4 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E887D88DF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E887D8A780, 16 bytes long.
Data: <èëÖ‡è > E8 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E887D84720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E887D8AE60, 16 bytes long.
Data: <ÀëÖ‡è > C0 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E887D8AD70, 16 bytes long.
Data: < ëÖ‡è > 98 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E887D8AD20, 16 bytes long.
Data: <pëÖ‡è > 70 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E887D8A730, 16 bytes long.
Data: <HëÖ‡è > 48 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E887D8ACD0, 16 bytes long.
Data: < ëÖ‡è > 20 EB D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E887D8AC80, 16 bytes long.
Data: <øêÖ‡è > F8 EA D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E887D83FA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E887D8AC30, 16 bytes long.
Data: <ÐêÖ‡è > D0 EA D6 87 E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E887D6EAD0, 320 bytes long.
Data: <0¬Ø‡è  ?؇è > 30 AC D8 87 E8 01 00 00 A0 3F D8 87 E8 01 00 00
{275} normal block at 0x000001E887D8ABE0, 16 bytes long.
Data: <à³Ø‡è > E0 B3 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E887D8AA00, 16 bytes long.
Data: <¸³Ø‡è > B8 B3 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E887D84A80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E887D8A9B0, 16 bytes long.
Data: < ³Ø‡è > 90 B3 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E887D84B40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E887D8AB40, 16 bytes long.
Data: <ز؇è > D8 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E887D8AA50, 16 bytes long.
Data: <°²Ø‡è > B0 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E887D8AE10, 16 bytes long.
Data: < ²Ø‡è > 88 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E887D8AF00, 16 bytes long.
Data: <`²Ø‡è > 60 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E887D8A960, 16 bytes long.
Data: <8²Ø‡è > 38 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E887D8B130, 16 bytes long.
Data: < ²Ø‡è > 10 B2 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E887D8AFF0, 16 bytes long.
Data: <pŠØ‡è > 70 8A D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E887D88A70, 40 bytes long.
Data: <ð¯Ø‡è ­‰è > F0 AF D8 87 E8 01 00 00 20 05 AD 89 E8 01 00 00
{261} normal block at 0x000001E887D8A910, 16 bytes long.
Data: <ð±Ø‡è > F0 B1 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E887D8A8C0, 16 bytes long.
Data: <ȱ؇è > C8 B1 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E887D84180, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E887D8A6E0, 16 bytes long.
Data: < ±Ø‡è > A0 B1 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E887D8B1A0, 992 bytes long.
Data: <à¦Ø‡è A؇è > E0 A6 D8 87 E8 01 00 00 80 41 D8 87 E8 01 00 00
{93} normal block at 0x000001E887D84660, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E887D7F480, 16 bytes long.
Data: <`‡Ø‡è > 60 87 D8 87 E8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E887D88760, 40 bytes long.
Data: < ôׇè `F؇è > 80 F4 D7 87 E8 01 00 00 60 46 D8 87 E8 01 00 00
{70} normal block at 0x000001E887D7EB20, 16 bytes long.
Data: < ê H÷ > 80 EA 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E887D7F840, 16 bytes long.
Data: <@é H÷ > 40 E9 1C 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E887D7F340, 16 bytes long.
Data: <øW H÷ > F8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E887D7EF30, 16 bytes long.
Data: <ØW H÷ > D8 57 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E887D7EB70, 16 bytes long.
Data: <P H÷ > 50 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E887D7F7A0, 16 bytes long.
Data: <0 H÷ > 30 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E887D7EE40, 16 bytes long.
Data: <à H÷ > E0 02 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E887D7F7F0, 16 bytes long.
Data: < H÷ > 10 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E887D7F2F0, 16 bytes long.
Data: <p H÷ > 70 04 19 48 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E887D7F070, 16 bytes long.
Data: < À H÷ > 18 C0 17 48 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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