Task 38643108
| Name | shp2_A20_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1894_0 |
| Workunit | 31589724 |
| Created | 7 May 2026, 10:45:30 UTC |
| Sent | 7 May 2026, 10:45:33 UTC |
| Report deadline | 12 May 2026, 10:45:33 UTC |
| Received | 7 May 2026, 14:42:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650843 |
| Run time | 1 min 44 sec |
| CPU time | 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,187.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 850.77 MB |
| Peak swap size | 8.53 GB |
| Peak disk usage | 1.52 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>
10:40:09 (21448): wrapper (7.9.26016): starting
10:40:09 (21448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
10:40:11 (21448): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:40:11 (21448): 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
10:41:01 (21448): C:/Windows/system32/cmd.exe exited; CPU time 33.875000
10:41:01 (21448): app exit status: 0x16
10:41:01 (21448): 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: 942465 bytes.
Dumping objects ->
{3835233} normal block at 0x000001EC1FB8BCE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001EC1DE43A60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001EC1DE43910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x000001EC1DE43980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001EC1DE438A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x000001EC1FBD8F20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x000001EC1FBEDCF0, 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) : {3835144} normal block at 0x000001EC1DE3F500, 8 bytes long.
Data: < = ì > 00 00 3D 1E EC 01 00 00
{3834548} normal block at 0x000001EC1FBED560, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001EC1DE3EAB0, 8 bytes long.
Data: < :Æ ì > 10 3A C6 1F EC 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EC1DE40E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EC1DE363E0, 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 0x000001EC1DE44640, 16 bytes long.
Data: <(Yä ì > 28 59 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EC1DE452C0, 16 bytes long.
Data: < Yä ì > 00 59 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EC1DE40130, 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 0x000001EC1DE45590, 16 bytes long.
Data: <ØXä ì > D8 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EC1DE44F00, 16 bytes long.
Data: <°Xä ì > B0 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EC1DE44780, 16 bytes long.
Data: < Xä ì > 88 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC1DE44870, 16 bytes long.
Data: <`Xä ì > 60 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EC1DE43C90, 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 0x000001EC1DE447D0, 16 bytes long.
Data: <X³â ì > 58 B3 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC1DE40550, 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 0x000001EC1DE44910, 16 bytes long.
Data: <0³â ì > 30 B3 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC1DE44EB0, 16 bytes long.
Data: < ³â ì > 08 B3 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC1DE44960, 16 bytes long.
Data: <à²â ì > E0 B2 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC1DE44DC0, 16 bytes long.
Data: <¸²â ì > B8 B2 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC1DE45220, 16 bytes long.
Data: < ²â ì > 90 B2 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC1DE45270, 16 bytes long.
Data: <h²â ì > 68 B2 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC1DE3FB90, 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 0x000001EC1DE45540, 16 bytes long.
Data: <@²â ì > 40 B2 E2 1D EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC1DE2B240, 320 bytes long.
Data: <@Uä ì ûã ì > 40 55 E4 1D EC 01 00 00 90 FB E3 1D EC 01 00 00
{277} normal block at 0x000001EC1DE44D20, 16 bytes long.
Data: <@Xä ì > 40 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC1DE44E10, 16 bytes long.
Data: < Xä ì > 18 58 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC1DE3FA10, 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 0x000001EC1DE453B0, 16 bytes long.
Data: <ðWä ì > F0 57 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC1DE404F0, 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 0x000001EC1DE45310, 16 bytes long.
Data: <8Wä ì > 38 57 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC1DE44C80, 16 bytes long.
Data: < Wä ì > 10 57 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EC1DE45400, 16 bytes long.
Data: <èVä ì > E8 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC1DE45040, 16 bytes long.
Data: <ÀVä ì > C0 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC1DE44A50, 16 bytes long.
Data: < Vä ì > 98 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC1DE44F50, 16 bytes long.
Data: <pVä ì > 70 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EC1DE454F0, 16 bytes long.
Data: <@;ä ì > 40 3B E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC1DE43B40, 40 bytes long.
Data: <ðTä ì ½ ì > F0 54 E4 1D EC 01 00 00 20 8F BD 1F EC 01 00 00
{263} normal block at 0x000001EC1DE45090, 16 bytes long.
Data: <PVä ì > 50 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC1DE449B0, 16 bytes long.
Data: <(Vä ì > 28 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC1DE3FD10, 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 0x000001EC1DE448C0, 16 bytes long.
Data: < Vä ì > 00 56 E4 1D EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EC1DE45600, 992 bytes long.
Data: <ÀHä ì ýã ì > C0 48 E4 1D EC 01 00 00 10 FD E3 1D EC 01 00 00
{95} normal block at 0x000001EC1DE400D0, 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 0x000001EC1DE3E7E0, 16 bytes long.
Data: <À ã ì > C0 8F E3 1D EC 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001EC1DE38FC0, 40 bytes long.
Data: <àçã ì Ð ä ì > E0 E7 E3 1D EC 01 00 00 D0 00 E4 1D EC 01 00 00
{72} normal block at 0x000001EC1DE3E6A0, 16 bytes long.
Data: < ê`þ÷ > 80 EA 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EC1DE3E920, 16 bytes long.
Data: <@é`þ÷ > 40 E9 60 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EC1DE3F0F0, 16 bytes long.
Data: <øW]þ÷ > F8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EC1DE3EBF0, 16 bytes long.
Data: <ØW]þ÷ > D8 57 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EC1DE3EA10, 16 bytes long.
Data: <P ]þ÷ > 50 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EC1DE3E790, 16 bytes long.
Data: <0 ]þ÷ > 30 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EC1DE3F1E0, 16 bytes long.
Data: <à ]þ÷ > E0 02 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EC1DE3F190, 16 bytes long.
Data: < ]þ÷ > 10 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC1DE3EB00, 16 bytes long.
Data: <p ]þ÷ > 70 04 5D FE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC1DE3F0A0, 16 bytes long.
Data: < À[þ÷ > 18 C0 5B FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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