Task 38644426
| Name | shp2_A20_A10_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9295_1 |
| Workunit | 31589695 |
| Created | 8 May 2026, 16:20:30 UTC |
| Sent | 8 May 2026, 16:20:35 UTC |
| Report deadline | 13 May 2026, 16:20:35 UTC |
| Received | 8 May 2026, 18:25:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 607118 |
| Run time | 2 hours 2 min 14 sec |
| CPU time | 2 hours 1 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,442.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 730.17 MB |
| Peak swap size | 9.83 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:20:51 (5100): wrapper (7.9.26016): starting
19:20:51 (5100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
19:20:54 (5100): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:20:54 (5100): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
21:21:04 (5100): C:/Windows/system32/cmd.exe exited; CPU time 7266.921875
21:21:04 (5100): app exit status: 0x16
21:21:04 (5100): 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: 68325069 bytes.
Dumping objects ->
{3835303} normal block at 0x000001EC657B13A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x000001EC657B1560, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001EC657B16B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835270} normal block at 0x000001EC657B1090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x000001EC657B14F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835228} normal block at 0x000001EC6586B2C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000001EC659590E0, 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) : {3835214} normal block at 0x000001EC63C97260, 8 bytes long.
Data: < ¾cì > 00 00 BE 63 EC 01 00 00
{3834571} normal block at 0x000001EC659584B0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001EC63C97210, 8 bytes long.
Data: < Êcì > 00 1F CA 63 EC 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001EC63CA1350, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EC63C85BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001EC63CA3060, 16 bytes long.
Data: <È6Êcì > C8 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC63CA2E80, 16 bytes long.
Data: < 6Êcì > A0 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC63C9D8A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001EC63CA2D90, 16 bytes long.
Data: <x6Êcì > 78 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC63CA2CA0, 16 bytes long.
Data: <P6Êcì > 50 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC63CA2BB0, 16 bytes long.
Data: <(6Êcì > 28 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC63CA2430, 16 bytes long.
Data: < 6Êcì > 00 36 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EC63C9E740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001EC63CA25C0, 16 bytes long.
Data: <x[Ècì > 78 5B C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC63C9DA80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001EC63CA2B10, 16 bytes long.
Data: <P[Ècì > 50 5B C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC63CA2CF0, 16 bytes long.
Data: <([Ècì > 28 5B C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC63CA2AC0, 16 bytes long.
Data: < [Ècì > 00 5B C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC63CA31F0, 16 bytes long.
Data: <ØZÈcì > D8 5A C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC63CA29D0, 16 bytes long.
Data: <°ZÈcì > B0 5A C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC63CA3010, 16 bytes long.
Data: < ZÈcì > 88 5A C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC63C9D4E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001EC63CA2FC0, 16 bytes long.
Data: <`ZÈcì > 60 5A C8 63 EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EC63C85A60, 320 bytes long.
Data: <À/Êcì àÔÉcì > C0 2F CA 63 EC 01 00 00 E0 D4 C9 63 EC 01 00 00
{269} normal block at 0x000001EC63CA2610, 16 bytes long.
Data: <à5Êcì > E0 35 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC63CA2C00, 16 bytes long.
Data: <¸5Êcì > B8 35 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC63C9DCC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001EC63CA2750, 16 bytes long.
Data: <5Êcì > 90 35 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EC63C9E200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001EC63CA2890, 16 bytes long.
Data: <Ø4Êcì > D8 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EC63CA2F70, 16 bytes long.
Data: <°4Êcì > B0 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC63CA23E0, 16 bytes long.
Data: < 4Êcì > 88 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC63CA2700, 16 bytes long.
Data: <`4Êcì > 60 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC63CA2980, 16 bytes long.
Data: <84Êcì > 38 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EC63CA3330, 16 bytes long.
Data: < 4Êcì > 10 34 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EC63CA2A20, 16 bytes long.
Data: <ÐæÉcì > D0 E6 C9 63 EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EC63C9E6D0, 40 bytes long.
Data: < *Êcì À²†eì > 20 2A CA 63 EC 01 00 00 C0 B2 86 65 EC 01 00 00
{255} normal block at 0x000001EC63CA2B60, 16 bytes long.
Data: <ð3Êcì > F0 33 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001EC63CA2D40, 16 bytes long.
Data: <È3Êcì > C8 33 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EC63C9E320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001EC63CA3290, 16 bytes long.
Data: < 3Êcì > A0 33 CA 63 EC 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001EC63CA33A0, 992 bytes long.
Data: <2Êcì ãÉcì > 90 32 CA 63 EC 01 00 00 20 E3 C9 63 EC 01 00 00
{87} normal block at 0x000001EC63C9DE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001EC63C965E0, 16 bytes long.
Data: <ðåÉcì > F0 E5 C9 63 EC 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001EC63C9E5F0, 40 bytes long.
Data: <àeÉcì @ÞÉcì > E0 65 C9 63 EC 01 00 00 40 DE C9 63 EC 01 00 00
{64} normal block at 0x000001EC63C96FE0, 16 bytes long.
Data: <€êD/ö > 80 EA 44 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC63C96EA0, 16 bytes long.
Data: <@éD/ö > 40 E9 44 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC63C96E50, 16 bytes long.
Data: <øWA/ö > F8 57 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC63C96630, 16 bytes long.
Data: <ØWA/ö > D8 57 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC63C96BD0, 16 bytes long.
Data: <P A/ö > 50 04 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EC63C96450, 16 bytes long.
Data: <0 A/ö > 30 04 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EC63C96CC0, 16 bytes long.
Data: <à A/ö > E0 02 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EC63C97170, 16 bytes long.
Data: < A/ö > 10 04 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EC63C96810, 16 bytes long.
Data: <p A/ö > 70 04 41 2F F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001EC63C96F40, 16 bytes long.
Data: < À?/ö > 18 C0 3F 2F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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