Task 38643399
| Name | shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_5 |
| Workunit | 31589631 |
| Created | 7 May 2026, 13:23:23 UTC |
| Sent | 7 May 2026, 13:23:26 UTC |
| Report deadline | 12 May 2026, 13:23:26 UTC |
| Received | 7 May 2026, 15:51:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 473086 |
| Run time | 27 min 50 sec |
| CPU time | 24 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,130.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 949.14 MB |
| Peak swap size | 16.13 GB |
| Peak disk usage | 3.40 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:22:23 (18732): wrapper (7.9.26016): starting
08:22:23 (18732): 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
08:22:55 (18732): Library/usr/bin/tar.exe exited; CPU time 4.953125
08:22:55 (18732): 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
08:48:20 (18732): C:/Windows/system32/cmd.exe exited; CPU time 1439.375000
08:48:20 (18732): app exit status: 0x16
08:48:20 (18732): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 21392611 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001CB22EE5640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001CB22EE5090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x000001CB22EE5100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000001CB22EE55D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x000001CB24DE6E80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000001CB24DFEB50, 102 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) : {3835168} normal block at 0x000001CB22EDD7B0, 8 bytes long.
Data: < µ$Ë > 00 00 B5 24 CB 01 00 00
{3834553} normal block at 0x000001CB24DFE520, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001CB22EDD5D0, 8 bytes long.
Data: <@Jä$Ë > 40 4A E4 24 CB 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CB22ED1320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CB22ED1D40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x000001CB22EE6130, 16 bytes long.
Data: <Ènî"Ë > C8 6E EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB22EE6040, 16 bytes long.
Data: < nî"Ë > A0 6E EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CB22EE69A0, 16 bytes long.
Data: <xnî"Ë > 78 6E EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB22EE6680, 16 bytes long.
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{287} normal block at 0x000001CB22EE51E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001CB22EE6630, 16 bytes long.
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{285} normal block at 0x000001CB22EE1910, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001CB22EE64A0, 16 bytes long.
Data: <pÇì"Ë > 70 C7 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB22EE61D0, 16 bytes long.
Data: <HÇì"Ë > 48 C7 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB22EE6220, 16 bytes long.
Data: < Çì"Ë > 20 C7 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB22EE6950, 16 bytes long.
Data: <øÆì"Ë > F8 C6 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CB22EE6A40, 16 bytes long.
Data: <ÐÆì"Ë > D0 C6 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB22EE65E0, 16 bytes long.
Data: <¨Æì"Ë > A8 C6 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB22EE12B0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000001CB22EE6400, 16 bytes long.
Data: < Æì"Ë > 80 C6 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB22ECC680, 320 bytes long.
Data: < dî"Ë ° î"Ë > 00 64 EE 22 CB 01 00 00 B0 12 EE 22 CB 01 00 00
{274} normal block at 0x000001CB22EE6900, 16 bytes long.
Data: <0nî"Ë > 30 6E EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB22EE63B0, 16 bytes long.
Data: < nî"Ë > 08 6E EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB22EE1070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001CB22EE5F00, 16 bytes long.
Data: <àmî"Ë > E0 6D EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB22EE1DF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001CB22EE68B0, 16 bytes long.
Data: <(mî"Ë > 28 6D EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB22EE6AE0, 16 bytes long.
Data: < mî"Ë > 00 6D EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB22EE67C0, 16 bytes long.
Data: <Ølî"Ë > D8 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CB22EE5C80, 16 bytes long.
Data: <°lî"Ë > B0 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB22EE6360, 16 bytes long.
Data: < lî"Ë > 88 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB22EE6310, 16 bytes long.
Data: <`lî"Ë > 60 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB22EE6590, 16 bytes long.
Data: < Sî"Ë > A0 53 EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB22EE53A0, 40 bytes long.
Data: < eî"Ë nÞ$Ë > 90 65 EE 22 CB 01 00 00 80 6E DE 24 CB 01 00 00
{260} normal block at 0x000001CB22EE6540, 16 bytes long.
Data: <@lî"Ë > 40 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB22EE6860, 16 bytes long.
Data: < lî"Ë > 18 6C EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CB22EE1970, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001CB22EE6090, 16 bytes long.
Data: <ðkî"Ë > F0 6B EE 22 CB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CB22EE6BF0, 992 bytes long.
Data: < `î"Ë p î"Ë > 90 60 EE 22 CB 01 00 00 70 19 EE 22 CB 01 00 00
{92} normal block at 0x000001CB22EE1310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001CB22EDD8A0, 16 bytes long.
Data: <PÃì"Ë > 50 C3 EC 22 CB 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001CB22ECC350, 40 bytes long.
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{69} normal block at 0x000001CB22EDDDF0, 16 bytes long.
Data: < êø ÷ > 80 EA F8 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB22EDD580, 16 bytes long.
Data: <@éø ÷ > 40 E9 F8 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB22EDD4E0, 16 bytes long.
Data: <øWõ ÷ > F8 57 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB22EDDBC0, 16 bytes long.
Data: <ØWõ ÷ > D8 57 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB22EDD760, 16 bytes long.
Data: <P õ ÷ > 50 04 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB22EDD850, 16 bytes long.
Data: <0 õ ÷ > 30 04 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB22EDDB70, 16 bytes long.
Data: <à õ ÷ > E0 02 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CB22EDDA80, 16 bytes long.
Data: < õ ÷ > 10 04 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CB22EDDB20, 16 bytes long.
Data: <p õ ÷ > 70 04 F5 04 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CB22EDD260, 16 bytes long.
Data: < Àó ÷ > 18 C0 F3 04 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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