Task 38643254
| Name | shp2_A12_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7838_1 |
| Workunit | 31589649 |
| Created | 7 May 2026, 11:37:48 UTC |
| Sent | 7 May 2026, 11:37:58 UTC |
| Report deadline | 12 May 2026, 11:37:58 UTC |
| Received | 7 May 2026, 16:02:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642338 |
| Run time | 4 hours 24 min 41 sec |
| CPU time | 4 hours 25 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,481.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 923.20 MB |
| Peak swap size | 7.33 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
06:39:02 (19632): wrapper (7.9.26016): starting
06:39:02 (19632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
06:39:04 (19632): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:04 (19632): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
11:01:01 (19632): C:/Windows/system32/cmd.exe exited; CPU time 15916.156250
11:01:01 (19632): app exit status: 0x16
11:01:01 (19632): 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: 248299379 bytes.
Dumping objects ->
{3835268} normal block at 0x000002AD9078D230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000002AD9078D310, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000002AD9078D1C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835235} normal block at 0x000002AD8EB15540, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002AD8EB154D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835193} normal block at 0x000002AD907DA5D0, 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) : {3835180} normal block at 0x000002AD8EB0E160, 8 bytes long.
Data: < ©Ž­ > 00 00 A9 8E AD 02 00 00
{3833959} normal block at 0x000002AD8EB0D7B0, 8 bytes long.
Data: <`Ù¯Ž­ > 60 D9 AF 8E AD 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AD8EB01110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002AD8EB02110, 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 0x000002AD8EB15BD0, 16 bytes long.
Data: < n±Ž­ > 18 6E B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002AD8EB167B0, 16 bytes long.
Data: <ðm±Ž­ > F0 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002AD8EB11D30, 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 0x000002AD8EB15F40, 16 bytes long.
Data: <Èm±Ž­ > C8 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002AD8EB16A30, 16 bytes long.
Data: < m±Ž­ > A0 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AD8EB16260, 16 bytes long.
Data: <xm±Ž­ > 78 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AD8EB168F0, 16 bytes long.
Data: <Pm±Ž­ > 50 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AD8EB15070, 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 0x000002AD8EB15EF0, 16 bytes long.
Data: <¸ô¯Ž­ > B8 F4 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AD8EB11E50, 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 0x000002AD8EB15C20, 16 bytes long.
Data: < ô¯Ž­ > 90 F4 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AD8EB16760, 16 bytes long.
Data: <hô¯Ž­ > 68 F4 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AD8EB16350, 16 bytes long.
Data: <@ô¯Ž­ > 40 F4 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AD8EB169E0, 16 bytes long.
Data: < ô¯Ž­ > 18 F4 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AD8EB15B30, 16 bytes long.
Data: <ð󯎭 > F0 F3 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AD8EB163A0, 16 bytes long.
Data: <È󯎭 > C8 F3 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AD8EB11DF0, 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 0x000002AD8EB16210, 16 bytes long.
Data: < ó¯Ž­ > A0 F3 AF 8E AD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AD8EAFF3A0, 320 bytes long.
Data: < b±Ž­ 𠱎­ > 10 62 B1 8E AD 02 00 00 F0 1D B1 8E AD 02 00 00
{275} normal block at 0x000002AD8EB162B0, 16 bytes long.
Data: <0m±Ž­ > 30 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AD8EB161C0, 16 bytes long.
Data: < m±Ž­ > 08 6D B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AD8EB11550, 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 0x000002AD8EB15EA0, 16 bytes long.
Data: <àl±Ž­ > E0 6C B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AD8EB112B0, 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 0x000002AD8EB164E0, 16 bytes long.
Data: <(l±Ž­ > 28 6C B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AD8EB16170, 16 bytes long.
Data: < l±Ž­ > 00 6C B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AD8EB15D60, 16 bytes long.
Data: <Øk±Ž­ > D8 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AD8EB16120, 16 bytes long.
Data: <°k±Ž­ > B0 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AD8EB16670, 16 bytes long.
Data: < k±Ž­ > 88 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002AD8EB16710, 16 bytes long.
Data: <`k±Ž­ > 60 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AD8EB160D0, 16 bytes long.
Data: <0R±Ž­ > 30 52 B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AD8EB15230, 40 bytes long.
Data: <Ð`±Ž­ Ð¥} ­ > D0 60 B1 8E AD 02 00 00 D0 A5 7D 90 AD 02 00 00
{261} normal block at 0x000002AD8EB15D10, 16 bytes long.
Data: <@k±Ž­ > 40 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AD8EB16030, 16 bytes long.
Data: < k±Ž­ > 18 6B B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AD8EB11A30, 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 0x000002AD8EB166C0, 16 bytes long.
Data: <ðj±Ž­ > F0 6A B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AD8EB16AF0, 992 bytes long.
Data: <Àf±Ž­ 0 ±Ž­ > C0 66 B1 8E AD 02 00 00 30 1A B1 8E AD 02 00 00
{93} normal block at 0x000002AD8EB11490, 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 0x000002AD8EB0E110, 16 bytes long.
Data: <°U±Ž­ > B0 55 B1 8E AD 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002AD8EB155B0, 40 bytes long.
Data: < á°Ž­ ±Ž­ > 10 E1 B0 8E AD 02 00 00 90 14 B1 8E AD 02 00 00
{70} normal block at 0x000002AD8EB0E070, 16 bytes long.
Data: < ê cö > 80 EA 14 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002AD8EB0DBC0, 16 bytes long.
Data: <@é cö > 40 E9 14 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002AD8EB0D580, 16 bytes long.
Data: <øW cö > F8 57 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002AD8EB0D710, 16 bytes long.
Data: <ØW cö > D8 57 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002AD8EB0E1B0, 16 bytes long.
Data: <P cö > 50 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002AD8EB0D440, 16 bytes long.
Data: <0 cö > 30 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002AD8EB0DF30, 16 bytes long.
Data: <à cö > E0 02 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AD8EB0D4E0, 16 bytes long.
Data: < cö > 10 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AD8EB0D3F0, 16 bytes long.
Data: <p cö > 70 04 11 63 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AD8EB0DC10, 16 bytes long.
Data: < À cö > 18 C0 0F 63 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra