Task 38637762
| Name | tnks2_A02_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6994_3 |
| Workunit | 31585188 |
| Created | 29 Apr 2026, 20:25:26 UTC |
| Sent | 29 Apr 2026, 20:25:29 UTC |
| Report deadline | 4 May 2026, 20:25:29 UTC |
| Received | 30 Apr 2026, 14:18:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627850 |
| Run time | 4 min 12 sec |
| CPU time | 2 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,495.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 492.63 MB |
| Peak swap size | 15.57 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
17:11:27 (13496): wrapper (7.9.26016): starting
17:11:27 (13496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
17:11:30 (13496): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:30 (13496): 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\39\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\39\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\39\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\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\39\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\39\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
17:14:40 (13496): C:/Windows/system32/cmd.exe exited; CPU time 174.906250
17:14:40 (13496): app exit status: 0x16
17:14:40 (13496): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 2716917 bytes.
Dumping objects ->
{3835305} normal block at 0x000001EC9A7C07D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001EC9A7C0CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835283} normal block at 0x000001EC9A7C0C30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835272} normal block at 0x000001EC9A7C11E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000001EC9A7C0A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835230} normal block at 0x000001EC9AA2E490, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x000001EC98D998F0, 180 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) : {3835215} normal block at 0x000001EC98CB6B20, 8 bytes long.
Data: < Æ ì > 00 00 C6 98 EC 01 00 00
{3834569} normal block at 0x000001EC98D99440, 180 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 0x000001EC98CB6F80, 8 bytes long.
Data: <pÓŸšì > 70 D3 9F 9A EC 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EC98CC3F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC98CBC1E0, 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 0x000001EC98CC5740, 16 bytes long.
Data: <¸aÌ ì > B8 61 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC98CC5E20, 16 bytes long.
Data: <aÌ ì > 90 61 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EC98CBE010, 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 0x000001EC98CC53D0, 16 bytes long.
Data: <haÌ ì > 68 61 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC98CC5330, 16 bytes long.
Data: <@aÌ ì > 40 61 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC98CC5D30, 16 bytes long.
Data: < aÌ ì > 18 61 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC98CC5AB0, 16 bytes long.
Data: <ð`Ì ì > F0 60 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC98CBB010, 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 0x000001EC98CC5060, 16 bytes long.
Data: <xÁË ì > 78 C1 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EC98CBDEF0, 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 0x000001EC98CC4ED0, 16 bytes long.
Data: <PÁË ì > 50 C1 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC98CC52E0, 16 bytes long.
Data: <(ÁË ì > 28 C1 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC98CC5290, 16 bytes long.
Data: < ÁË ì > 00 C1 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC98CC55B0, 16 bytes long.
Data: <ØÀË ì > D8 C0 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC98CC5560, 16 bytes long.
Data: <°ÀË ì > B0 C0 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC98CC4F20, 16 bytes long.
Data: < ÀË ì > 88 C0 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC98CBD8F0, 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 0x000001EC98CC51A0, 16 bytes long.
Data: <`ÀË ì > 60 C0 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC98CBC060, 320 bytes long.
Data: < QÌ ì ðØË ì > A0 51 CC 98 EC 01 00 00 F0 D8 CB 98 EC 01 00 00
{268} normal block at 0x000001EC98CC5CE0, 16 bytes long.
Data: <Ð`Ì ì > D0 60 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC98CC5D80, 16 bytes long.
Data: <¨`Ì ì > A8 60 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC98CBD3B0, 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 0x000001EC98CC5920, 16 bytes long.
Data: <€`Ì ì > 80 60 CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC98CBD350, 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 0x000001EC98CC58D0, 16 bytes long.
Data: <È_Ì ì > C8 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC98CC56A0, 16 bytes long.
Data: < _Ì ì > A0 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC98CC5790, 16 bytes long.
Data: <x_Ì ì > 78 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC98CC5C90, 16 bytes long.
Data: <P_Ì ì > 50 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EC98CC5BA0, 16 bytes long.
Data: <(_Ì ì > 28 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC98CC5880, 16 bytes long.
Data: < _Ì ì > 00 5F CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EC98CC5420, 16 bytes long.
Data: < ³Ë ì > 20 B3 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EC98CBB320, 40 bytes long.
Data: < TÌ ì ä¢šì > 20 54 CC 98 EC 01 00 00 90 E4 A2 9A EC 01 00 00
{254} normal block at 0x000001EC98CC5830, 16 bytes long.
Data: <à^Ì ì > E0 5E CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EC98CC4FC0, 16 bytes long.
Data: <¸^Ì ì > B8 5E CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001EC98CBD710, 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 0x000001EC98CC5240, 16 bytes long.
Data: <^Ì ì > 90 5E CC 98 EC 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001EC98CC5E90, 992 bytes long.
Data: <@RÌ ì ×Ë ì > 40 52 CC 98 EC 01 00 00 10 D7 CB 98 EC 01 00 00
{86} normal block at 0x000001EC98CBDDD0, 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 0x000001EC98CB67B0, 16 bytes long.
Data: <PµË ì > 50 B5 CB 98 EC 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001EC98CBB550, 40 bytes long.
Data: <°gË ì ÐÝË ì > B0 67 CB 98 EC 01 00 00 D0 DD CB 98 EC 01 00 00
{63} normal block at 0x000001EC98CB68F0, 16 bytes long.
Data: <€êNž÷ > 80 EA 4E 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC98CB7070, 16 bytes long.
Data: <@éNž÷ > 40 E9 4E 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC98CB6E40, 16 bytes long.
Data: <øWKž÷ > F8 57 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC98CB7020, 16 bytes long.
Data: <ØWKž÷ > D8 57 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EC98CB63A0, 16 bytes long.
Data: <P Kž÷ > 50 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EC98CB6F30, 16 bytes long.
Data: <0 Kž÷ > 30 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EC98CB6440, 16 bytes long.
Data: <à Kž÷ > E0 02 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EC98CB6490, 16 bytes long.
Data: < Kž÷ > 10 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001EC98CB6DF0, 16 bytes long.
Data: <p Kž÷ > 70 04 4B 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001EC98CB62B0, 16 bytes long.
Data: < ÀIž÷ > 18 C0 49 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra