Task 38625163
| Name | hif2a_2_A38_A40_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND5475_0 |
| Workunit | 31575434 |
| Created | 23 Apr 2026, 10:20:50 UTC |
| Sent | 23 Apr 2026, 10:20:53 UTC |
| Report deadline | 28 Apr 2026, 10:20:53 UTC |
| Received | 23 Apr 2026, 12:11:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 557886 |
| Run time | 25 min 52 sec |
| CPU time | 15 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,378.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 404.51 MB |
| Peak swap size | 3.35 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
13:50:10 (13400): wrapper (7.9.26016): starting
13:50:10 (13400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A40_0.pdb
QB_A38_A40_0.xml
QB_A38_A40.inpcrd
QB_A38_A40_input.yaml
QB_A38_A40.pdb
QB_A38_A40.prmtop
QB_A38_A40_sys.xml
run.bat
run.sh
13:50:14 (13400): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:50:14 (13400): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
14:09:48 (13400): C:/Windows/system32/cmd.exe exited; CPU time 929.453125
14:09:48 (13400): app exit status: 0x16
14:09:48 (13400): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 17747429 bytes.
Dumping objects ->
{3835679} normal block at 0x0000022C29901020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835668} normal block at 0x0000022C29900D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835657} normal block at 0x0000022C299014F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835646} normal block at 0x0000022C299007D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835635} normal block at 0x0000022C29901410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835604} normal block at 0x0000022C29AF3660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835593} normal block at 0x0000022C2806DB60, 160 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) : {3835590} normal block at 0x0000022C27F88340, 8 bytes long.
Data: < ö', > 00 00 F6 27 2C 02 00 00
{3834748} normal block at 0x0000022C2806DFC0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000022C27F87710, 8 bytes long.
Data: < 2¸), > 20 32 B8 29 2C 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022C27F93440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022C27F7B380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000022C27F952E0, 16 bytes long.
Data: <xVù', > 78 56 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022C27F95240, 16 bytes long.
Data: <PVù', > 50 56 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022C27F8E260, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000022C27F95100, 16 bytes long.
Data: <(Vù', > 28 56 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022C27F94E30, 16 bytes long.
Data: < Vù', > 00 56 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022C27F94A20, 16 bytes long.
Data: <ØUù', > D8 55 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022C27F94D40, 16 bytes long.
Data: <°Uù', > B0 55 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022C27F8D990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000022C27F94CF0, 16 bytes long.
Data: <x]÷', > 78 5D F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022C27F8DF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000022C27F94ED0, 16 bytes long.
Data: <P]÷', > 50 5D F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022C27F944D0, 16 bytes long.
Data: <(]÷', > 28 5D F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022C27F951F0, 16 bytes long.
Data: < ]÷', > 00 5D F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022C27F94930, 16 bytes long.
Data: <Ø\÷', > D8 5C F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022C27F94C50, 16 bytes long.
Data: <°\÷', > B0 5C F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022C27F950B0, 16 bytes long.
Data: < \÷', > 88 5C F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022C27F8EAA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000022C27F94E80, 16 bytes long.
Data: <`\÷', > 60 5C F7 27 2C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022C27F75C60, 320 bytes long.
Data: < Nù',  êø', > 80 4E F9 27 2C 02 00 00 A0 EA F8 27 2C 02 00 00
{272} normal block at 0x0000022C27F94840, 16 bytes long.
Data: < Uù', > 90 55 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022C27F949D0, 16 bytes long.
Data: <hUù', > 68 55 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022C27F8EE00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000022C27F94B60, 16 bytes long.
Data: <@Uù', > 40 55 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022C27F8E9E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000022C27F94DE0, 16 bytes long.
Data: < Tù', > 88 54 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022C27F94BB0, 16 bytes long.
Data: <`Tù', > 60 54 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022C27F945C0, 16 bytes long.
Data: <8Tù', > 38 54 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022C27F94980, 16 bytes long.
Data: < Tù', > 10 54 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022C27F95060, 16 bytes long.
Data: <èSù', > E8 53 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022C27F947A0, 16 bytes long.
Data: <ÀSù', > C0 53 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022C27F95010, 16 bytes long.
Data: <ÀÛø', > C0 DB F8 27 2C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022C27F8DBC0, 40 bytes long.
Data: < Pù', `6¯), > 10 50 F9 27 2C 02 00 00 60 36 AF 29 2C 02 00 00
{258} normal block at 0x0000022C27F948E0, 16 bytes long.
Data: < Sù', > A0 53 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022C27F94480, 16 bytes long.
Data: <xSù', > 78 53 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022C27F8E0E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000022C27F94700, 16 bytes long.
Data: <PSù', > 50 53 F9 27 2C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022C27F95350, 992 bytes long.
Data: < Gù', ààø', > 00 47 F9 27 2C 02 00 00 E0 E0 F8 27 2C 02 00 00
{90} normal block at 0x0000022C27F8E200, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000022C27F875D0, 16 bytes long.
Data: < Úø', > 00 DA F8 27 2C 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000022C27F8DA00, 40 bytes long.
Data: <Ðuø', âø', > D0 75 F8 27 2C 02 00 00 00 E2 F8 27 2C 02 00 00
{67} normal block at 0x0000022C27F877B0, 16 bytes long.
Data: < êÀ ö > 80 EA C0 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022C27F882F0, 16 bytes long.
Data: <@éÀ ö > 40 E9 C0 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022C27F87C10, 16 bytes long.
Data: <øW½ ö > F8 57 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022C27F87E40, 16 bytes long.
Data: <ØW½ ö > D8 57 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022C27F87E90, 16 bytes long.
Data: <P ½ ö > 50 04 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022C27F87D00, 16 bytes long.
Data: <0 ½ ö > 30 04 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022C27F876C0, 16 bytes long.
Data: <à ½ ö > E0 02 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022C27F87A80, 16 bytes long.
Data: < ½ ö > 10 04 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022C27F88110, 16 bytes long.
Data: <p ½ ö > 70 04 BD 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022C27F87760, 16 bytes long.
Data: < À» ö > 18 C0 BB 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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