Task 38644256
| Name | shp2_A07_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0486_3 |
| Workunit | 31589618 |
| Created | 8 May 2026, 9:33:49 UTC |
| Sent | 8 May 2026, 9:33:50 UTC |
| Report deadline | 13 May 2026, 9:33:50 UTC |
| Received | 8 May 2026, 9:54:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652496 |
| Run time | 11 min 25 sec |
| CPU time | 10 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,674.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.68 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:42:34 (16604): wrapper (7.9.26016): starting
19:42:34 (16604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
19:42:36 (16604): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:42:36 (16604): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
19:52:51 (16604): C:/Windows/system32/cmd.exe exited; CPU time 635.468750
19:52:51 (16604): app exit status: 0x16
19:52:51 (16604): 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: 8016425 bytes.
Dumping objects ->
{3835258} normal block at 0x000001CD124808F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001CD12480650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001CD12480030, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835225} normal block at 0x000001CD12480110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x000001CD1247FD90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835183} normal block at 0x000001CD1418F3F0, 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) : {3835170} normal block at 0x000001CD12481710, 8 bytes long.
Data: < C Í > 00 00 43 12 CD 01 00 00
{3833963} normal block at 0x000001CD12481260, 8 bytes long.
Data: <@wF Í > 40 77 46 12 CD 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CD1246DBC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CD12469520, 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 0x000001CD124816C0, 16 bytes long.
Data: <¨ÂG Í > A8 C2 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CD12481210, 16 bytes long.
Data: < ÂG Í > 80 C2 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CD1247D590, 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 0x000001CD12481800, 16 bytes long.
Data: <XÂG Í > 58 C2 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CD124811C0, 16 bytes long.
Data: <0ÂG Í > 30 C2 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CD124813F0, 16 bytes long.
Data: < ÂG Í > 08 C2 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CD12481670, 16 bytes long.
Data: <àÁG Í > E0 C1 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CD1247A3C0, 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 0x000001CD12481170, 16 bytes long.
Data: <è|F Í > E8 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CD1247D8F0, 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 0x000001CD12481120, 16 bytes long.
Data: <À|F Í > C0 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CD12480FE0, 16 bytes long.
Data: < |F Í > 98 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CD12480F90, 16 bytes long.
Data: <p|F Í > 70 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CD12480F40, 16 bytes long.
Data: <H|F Í > 48 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CD12480EF0, 16 bytes long.
Data: < |F Í > 20 7C 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CD12480EA0, 16 bytes long.
Data: <ø{F Í > F8 7B 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CD1247D410, 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 0x000001CD12481B70, 16 bytes long.
Data: <Ð{F Í > D0 7B 46 12 CD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CD12467BD0, 320 bytes long.
Data: <p H Í ÔG Í > 70 1B 48 12 CD 01 00 00 10 D4 47 12 CD 01 00 00
{277} normal block at 0x000001CD12481990, 16 bytes long.
Data: <ÀÁG Í > C0 C1 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CD12481CB0, 16 bytes long.
Data: < ÁG Í > 98 C1 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CD1247D290, 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 0x000001CD12481B20, 16 bytes long.
Data: <pÁG Í > 70 C1 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CD1247D4D0, 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 0x000001CD12481AD0, 16 bytes long.
Data: <¸ÀG Í > B8 C0 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CD124815D0, 16 bytes long.
Data: < ÀG Í > 90 C0 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CD12481BC0, 16 bytes long.
Data: <hÀG Í > 68 C0 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CD12481300, 16 bytes long.
Data: <@ÀG Í > 40 C0 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CD12481940, 16 bytes long.
Data: < ÀG Í > 18 C0 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CD12481580, 16 bytes long.
Data: <ð¿G Í > F0 BF 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CD12480E50, 16 bytes long.
Data: <ÀªG Í > C0 AA 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CD1247AAC0, 40 bytes long.
Data: <P H Í ðó Í > 50 0E 48 12 CD 01 00 00 F0 F3 18 14 CD 01 00 00
{263} normal block at 0x000001CD12481530, 16 bytes long.
Data: <пG Í > D0 BF 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CD124813A0, 16 bytes long.
Data: <¨¿G Í > A8 BF 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CD1247D230, 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 0x000001CD12480E00, 16 bytes long.
Data: < ¿G Í > 80 BF 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CD1247BF80, 992 bytes long.
Data: < H Í 0ÒG Í > 00 0E 48 12 CD 01 00 00 30 D2 47 12 CD 01 00 00
{95} normal block at 0x000001CD1247D350, 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 0x000001CD1246C340, 16 bytes long.
Data: < ¥G Í > 10 A5 47 12 CD 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CD1247A510, 40 bytes long.
Data: <@ÃF Í PÓG Í > 40 C3 46 12 CD 01 00 00 50 D3 47 12 CD 01 00 00
{72} normal block at 0x000001CD1246C5C0, 16 bytes long.
Data: < ê j÷ > 80 EA 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CD1246CCF0, 16 bytes long.
Data: <@é j÷ > 40 E9 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CD1246CCA0, 16 bytes long.
Data: <øW j÷ > F8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CD1246CC50, 16 bytes long.
Data: <ØW j÷ > D8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CD1246C8E0, 16 bytes long.
Data: <P j÷ > 50 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CD1246C110, 16 bytes long.
Data: <0 j÷ > 30 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CD1246CAC0, 16 bytes long.
Data: <à j÷ > E0 02 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CD1246C6B0, 16 bytes long.
Data: < j÷ > 10 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CD1246CC00, 16 bytes long.
Data: <p j÷ > 70 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CD1246CA70, 16 bytes long.
Data: < À j÷ > 18 C0 18 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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