Task 38644488
| Name | shp2_A03_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2594_4 |
| Workunit | 31589603 |
| Created | 8 May 2026, 18:52:30 UTC |
| Sent | 8 May 2026, 18:52:32 UTC |
| Report deadline | 13 May 2026, 18:52:32 UTC |
| Received | 8 May 2026, 20:48:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619022 |
| Run time | 1 hours 35 min 8 sec |
| CPU time | 1 hours 35 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 912.26 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:09:13 (4440): wrapper (7.9.26016): starting
12:09:13 (4440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
12:09:18 (4440): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:18 (4440): 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
13:47:57 (4440): C:/Windows/system32/cmd.exe exited; CPU time 5708.703125
13:47:57 (4440): app exit status: 0x16
13:47:57 (4440): 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: 70255201 bytes.
Dumping objects ->
{3835310} normal block at 0x000001C28DDA6740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001C28C176410, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001C28C1763A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001C28C176330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001C28C1762C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001C28DD4AED0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001C28DD606F0, 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) : {3835221} normal block at 0x000001C28C16BDF0, 8 bytes long.
Data: < HŒÂ > 00 00 48 8C C2 01 00 00
{3834573} normal block at 0x000001C28DD602D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001C28C16C660, 8 bytes long.
Data: <ÐZ ŒÂ > D0 5A 17 8C C2 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C28C172670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C28C160810, 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 0x000001C28C1776F0, 16 bytes long.
Data: <h| ŒÂ > 68 7C 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C28C177880, 16 bytes long.
Data: <@| ŒÂ > 40 7C 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C28C1712E0, 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 0x000001C28C177150, 16 bytes long.
Data: < | ŒÂ > 18 7C 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C28C176C50, 16 bytes long.
Data: <ð{ ŒÂ > F0 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C28C1770B0, 16 bytes long.
Data: <È{ ŒÂ > C8 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C28C1773D0, 16 bytes long.
Data: < { ŒÂ > A0 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C28C176170, 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 0x000001C28C176A70, 16 bytes long.
Data: <h´ ŒÂ > 68 B4 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C28C171220, 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 0x000001C28C177830, 16 bytes long.
Data: <@´ ŒÂ > 40 B4 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C28C176CF0, 16 bytes long.
Data: < ´ ŒÂ > 18 B4 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C28C1775B0, 16 bytes long.
Data: <𳠌 > F0 B3 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C28C1772E0, 16 bytes long.
Data: <ȳ ŒÂ > C8 B3 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C28C176FC0, 16 bytes long.
Data: < ³ ŒÂ > A0 B3 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C28C177060, 16 bytes long.
Data: <x³ ŒÂ > 78 B3 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C28C1711C0, 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 0x000001C28C176F70, 16 bytes long.
Data: <P³ ŒÂ > 50 B3 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C28C15B350, 320 bytes long.
Data: <po ŒÂ À ŒÂ > 70 6F 17 8C C2 01 00 00 C0 11 17 8C C2 01 00 00
{275} normal block at 0x000001C28C176B60, 16 bytes long.
Data: < { ŒÂ > 80 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C28C176BB0, 16 bytes long.
Data: <X{ ŒÂ > 58 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C28C171940, 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 0x000001C28C176ED0, 16 bytes long.
Data: <0{ ŒÂ > 30 7B 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C28C171B20, 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 0x000001C28C1771A0, 16 bytes long.
Data: <xz ŒÂ > 78 7A 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C28C176A20, 16 bytes long.
Data: <Pz ŒÂ > 50 7A 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C28C1769D0, 16 bytes long.
Data: <(z ŒÂ > 28 7A 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C28C177290, 16 bytes long.
Data: < z ŒÂ > 00 7A 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C28C177560, 16 bytes long.
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{265} normal block at 0x000001C28C176E80, 16 bytes long.
Data: <°y ŒÂ > B0 79 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C28C177470, 16 bytes long.
Data: <`e ŒÂ > 60 65 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C28C176560, 40 bytes long.
Data: <pt ŒÂ Ð®Ô Â > 70 74 17 8C C2 01 00 00 D0 AE D4 8D C2 01 00 00
{261} normal block at 0x000001C28C176F20, 16 bytes long.
Data: < y ŒÂ > 90 79 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C28C176980, 16 bytes long.
Data: <hy ŒÂ > 68 79 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C28C171AC0, 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 0x000001C28C177100, 16 bytes long.
Data: <@y ŒÂ > 40 79 17 8C C2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C28C177940, 992 bytes long.
Data: < q ŒÂ À ŒÂ > 00 71 17 8C C2 01 00 00 C0 1A 17 8C C2 01 00 00
{93} normal block at 0x000001C28C171F40, 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 0x000001C28C16BC60, 16 bytes long.
Data: <`ÿ ŒÂ > 60 FF 15 8C C2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C28C15FF60, 40 bytes long.
Data: <`¼ ŒÂ @ ŒÂ > 60 BC 16 8C C2 01 00 00 40 1F 17 8C C2 01 00 00
{70} normal block at 0x000001C28C16BD00, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C28C16C5C0, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C28C16BBC0, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C28C16C6B0, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C28C16BE40, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C28C16C020, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C28C16C750, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C28C16BD50, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C28C16C340, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C28C16BDA0, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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