Task 38644707
| Name | shp2_A05_A25_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND3016_8 |
| Workunit | 31589914 |
| Created | 9 May 2026, 8:04:30 UTC |
| Sent | 9 May 2026, 8:04:31 UTC |
| Report deadline | 14 May 2026, 8:04:31 UTC |
| Received | 9 May 2026, 9:56:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642492 |
| Run time | 16 min 17 sec |
| CPU time | 13 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 46,388.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 832.80 MB |
| Peak swap size | 8.71 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:39:25 (11388): wrapper (7.9.26016): starting
11:39:25 (11388): 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
11:39:26 (11388): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:39:26 (11388): 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
11:55:03 (11388): C:/Windows/system32/cmd.exe exited; CPU time 830.421875
11:55:03 (11388): app exit status: 0x16
11:55:03 (11388): 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: 13198643 bytes.
Dumping objects ->
{3835285} normal block at 0x000001BC018FB840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000001BC018D50E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x000001BC018D4F20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835252} normal block at 0x000001BC018D5310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x000001BC018D5000, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835210} normal block at 0x000001BC0363A8C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x000001BC035EC790, 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) : {3835196} normal block at 0x000001BC018CD4D0, 8 bytes long.
Data: < ‡ ¼ > 00 00 87 01 BC 01 00 00
{3834575} normal block at 0x000001BC0345EC40, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001BC018CDBB0, 8 bytes long.
Data: < 3i ¼ > 20 33 69 03 BC 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001BC018C0D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BC018C1C90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001BC018D65E0, 16 bytes long.
Data: < j ¼ > 18 6A 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BC018D57D0, 16 bytes long.
Data: <ði ¼ > F0 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BC018D0EB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001BC018D6540, 16 bytes long.
Data: <Èi ¼ > C8 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BC018D5F00, 16 bytes long.
Data: < i ¼ > A0 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BC018D5CD0, 16 bytes long.
Data: <xi ¼ > 78 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BC018D64F0, 16 bytes long.
Data: <Pi ¼ > 50 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BC018D5620, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001BC018D6450, 16 bytes long.
Data: < ó‹ ¼ > 98 F3 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BC018D1510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001BC018D5EB0, 16 bytes long.
Data: <pó‹ ¼ > 70 F3 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BC018D6360, 16 bytes long.
Data: <Hó‹ ¼ > 48 F3 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BC018D5D20, 16 bytes long.
Data: < ó‹ ¼ > 20 F3 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BC018D5910, 16 bytes long.
Data: <øò‹ ¼ > F8 F2 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BC018D5BE0, 16 bytes long.
Data: <Ðò‹ ¼ > D0 F2 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BC018D6130, 16 bytes long.
Data: <¨ò‹ ¼ > A8 F2 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BC018D1810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001BC018D60E0, 16 bytes long.
Data: < ò‹ ¼ > 80 F2 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BC018BF280, 320 bytes long.
Data: <à` ¼ ¼ > E0 60 8D 01 BC 01 00 00 10 18 8D 01 BC 01 00 00
{269} normal block at 0x000001BC018D64A0, 16 bytes long.
Data: <0i ¼ > 30 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BC018D5E60, 16 bytes long.
Data: < i ¼ > 08 69 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BC018D1630, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001BC018D6180, 16 bytes long.
Data: <àh ¼ > E0 68 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BC018D1B70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001BC018D5730, 16 bytes long.
Data: <(h ¼ > 28 68 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BC018D5960, 16 bytes long.
Data: < h ¼ > 00 68 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BC018D5A50, 16 bytes long.
Data: <Øg ¼ > D8 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BC018D6040, 16 bytes long.
Data: <°g ¼ > B0 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BC018D6310, 16 bytes long.
Data: < g ¼ > 88 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BC018D5820, 16 bytes long.
Data: <`g ¼ > 60 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BC018D5C80, 16 bytes long.
Data: <`T ¼ > 60 54 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BC018D5460, 40 bytes long.
Data: < \ ¼ À¨c ¼ > 80 5C 8D 01 BC 01 00 00 C0 A8 63 03 BC 01 00 00
{255} normal block at 0x000001BC018D6220, 16 bytes long.
Data: <@g ¼ > 40 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BC018D63B0, 16 bytes long.
Data: < g ¼ > 18 67 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001BC018D1750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001BC018D6680, 16 bytes long.
Data: <ðf ¼ > F0 66 8D 01 BC 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001BC018D66F0, 992 bytes long.
Data: < f ¼ P ¼ > 80 66 8D 01 BC 01 00 00 50 17 8D 01 BC 01 00 00
{87} normal block at 0x000001BC018D14B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001BC018CD7F0, 16 bytes long.
Data: <Àä‹ ¼ > C0 E4 8B 01 BC 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001BC018BE4C0, 40 bytes long.
Data: <ð׌ ¼ ° ¼ > F0 D7 8C 01 BC 01 00 00 B0 14 8D 01 BC 01 00 00
{64} normal block at 0x000001BC018CD160, 16 bytes long.
Data: < ê ’÷ > 80 EA 0C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BC018CDCF0, 16 bytes long.
Data: <@é ’÷ > 40 E9 0C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BC018CD480, 16 bytes long.
Data: <øW ’÷ > F8 57 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BC018CD6B0, 16 bytes long.
Data: <ØW ’÷ > D8 57 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BC018CD3E0, 16 bytes long.
Data: <P ’÷ > 50 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BC018CD890, 16 bytes long.
Data: <0 ’÷ > 30 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BC018CD930, 16 bytes long.
Data: <à ’÷ > E0 02 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BC018CD840, 16 bytes long.
Data: < ’÷ > 10 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BC018CDB60, 16 bytes long.
Data: <p ’÷ > 70 04 09 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001BC018CE0B0, 16 bytes long.
Data: < À ’÷ > 18 C0 07 92 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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