Task 38643964
| Name | shp2_A20_A18_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6397_7 |
| Workunit | 31589718 |
| Created | 7 May 2026, 23:58:32 UTC |
| Sent | 7 May 2026, 23:58:52 UTC |
| Report deadline | 12 May 2026, 23:58:52 UTC |
| Received | 8 May 2026, 6:50:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651346 |
| Run time | 1 hours 26 min 17 sec |
| CPU time | 1 hours 18 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.01 GB |
| Peak swap size | 13.46 GB |
| Peak disk usage | 3.10 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>
00:24:46 (14176): wrapper (7.9.26016): starting
00:24:46 (14176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
00:24:47 (14176): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:24:47 (14176): 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
01:50:30 (14176): C:/Windows/system32/cmd.exe exited; CPU time 4704.765625
01:50:30 (14176): app exit status: 0x16
01:50:30 (14176): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 59139003 bytes.
Dumping objects ->
{3835565} normal block at 0x000001C330541A80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x000001C330541C40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x000001C330541850, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835532} normal block at 0x000001C330541B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000001C330541E70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835490} normal block at 0x000001C330638EC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x000001C32E77E0E0, 235 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) : {3835476} normal block at 0x000001C32E78D240, 8 bytes long.
Data: < Ù.Ã > 00 00 D9 2E C3 01 00 00
{3834699} normal block at 0x000001C32E77E210, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001C32E78D5B0, 8 bytes long.
Data: < Ôw.Ã > 10 D4 77 2E C3 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C32E780910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C32E781E60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001C32E793920, 16 bytes long.
Data: <8My.Ã > 38 4D 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C32E793830, 16 bytes long.
Data: < My.Ã > 10 4D 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C32E7905C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001C32E794280, 16 bytes long.
Data: <èLy.Ã > E8 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C32E794050, 16 bytes long.
Data: <ÀLy.Ã > C0 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C32E794140, 16 bytes long.
Data: < Ly.Ã > 98 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C32E794230, 16 bytes long.
Data: <pLy.Ã > 70 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C32E77D010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001C32E793FB0, 16 bytes long.
Data: <8ïw.Ã > 38 EF 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C32E790EC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001C32E793970, 16 bytes long.
Data: < ïw.Ã > 10 EF 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C32E7941E0, 16 bytes long.
Data: <èîw.Ã > E8 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C32E793AB0, 16 bytes long.
Data: <Àîw.Ã > C0 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C32E7940F0, 16 bytes long.
Data: < îw.Ã > 98 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C32E794410, 16 bytes long.
Data: <pîw.Ã > 70 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C32E793A10, 16 bytes long.
Data: <Hîw.Ã > 48 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C32E7902C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001C32E793EC0, 16 bytes long.
Data: < îw.Ã > 20 EE 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C32E77EE20, 320 bytes long.
Data: <À>y.Ã À y.Ã > C0 3E 79 2E C3 01 00 00 C0 02 79 2E C3 01 00 00
{271} normal block at 0x000001C32E7940A0, 16 bytes long.
Data: <PLy.Ã > 50 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C32E793740, 16 bytes long.
Data: <(Ly.Ã > 28 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C32E790860, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001C32E7936F0, 16 bytes long.
Data: < Ly.Ã > 00 4C 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C32E7906E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001C32E793790, 16 bytes long.
Data: <HKy.Ã > 48 4B 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C32E794000, 16 bytes long.
Data: < Ky.Ã > 20 4B 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C32E7942D0, 16 bytes long.
Data: <øJy.Ã > F8 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C32E793CE0, 16 bytes long.
Data: <ÐJy.Ã > D0 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C32E7937E0, 16 bytes long.
Data: <¨Jy.Ã > A8 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C32E7938D0, 16 bytes long.
Data: < Jy.Ã > 80 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C32E793650, 16 bytes long.
Data: <à½w.à > E0 BD 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C32E77BDE0, 40 bytes long.
Data: <P6y.Ã ÀŽc0Ã > 50 36 79 2E C3 01 00 00 C0 8E 63 30 C3 01 00 00
{257} normal block at 0x000001C32E794190, 16 bytes long.
Data: <`Jy.Ã > 60 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C32E793C40, 16 bytes long.
Data: <8Jy.Ã > 38 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C32E7907A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001C32E7944B0, 16 bytes long.
Data: < Jy.Ã > 10 4A 79 2E C3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C32E794A10, 992 bytes long.
Data: <°Dy.Ã   y.Ã > B0 44 79 2E C3 01 00 00 A0 07 79 2E C3 01 00 00
{89} normal block at 0x000001C32E790D40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001C32E78D510, 16 bytes long.
Data: <°Ãw.Ã > B0 C3 77 2E C3 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C32E77C3B0, 40 bytes long.
Data: < Õx.Ã @ y.Ã > 10 D5 78 2E C3 01 00 00 40 0D 79 2E C3 01 00 00
{66} normal block at 0x000001C32E78D740, 16 bytes long.
Data: < ê Ò÷ > 80 EA A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C32E78D790, 16 bytes long.
Data: <@é Ò÷ > 40 E9 A0 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C32E78DB50, 16 bytes long.
Data: <øW Ò÷ > F8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C32E78D560, 16 bytes long.
Data: <ØW Ò÷ > D8 57 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C32E78D2E0, 16 bytes long.
Data: <P Ò÷ > 50 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C32E78DA60, 16 bytes long.
Data: <0 Ò÷ > 30 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C32E78D470, 16 bytes long.
Data: <à Ò÷ > E0 02 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C32E78D1A0, 16 bytes long.
Data: < Ò÷ > 10 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C32E78D100, 16 bytes long.
Data: <p Ò÷ > 70 04 9D D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C32E78CDE0, 16 bytes long.
Data: < À›Ò÷ > 18 C0 9B D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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