Task 38643258
| Name | shp2_A12_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5407_1 |
| Workunit | 31589651 |
| Created | 7 May 2026, 11:39:23 UTC |
| Sent | 7 May 2026, 11:39:28 UTC |
| Report deadline | 12 May 2026, 11:39:28 UTC |
| Received | 7 May 2026, 13:11:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640525 |
| Run time | 1 hours 24 min 8 sec |
| CPU time | 1 hours 16 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,684.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.32 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:43:43 (72688): wrapper (7.9.26016): starting
07:43:43 (72688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
07:43:44 (72688): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:43:44 (72688): 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
09:09:17 (72688): C:/Windows/system32/cmd.exe exited; CPU time 4570.437500
09:09:17 (72688): app exit status: 0x16
09:09:17 (72688): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 84099433 bytes.
Dumping objects ->
{3835197} normal block at 0x000001E8AADBA0D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001E8AADB9FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x000001E8AADBA610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x000001E8AAD90780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x000001E8AAD90630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x000001E8ACAF8580, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x000001E8AAD8D6B0, 8 bytes long.
Data: < ;«è > 00 00 3B AB E8 01 00 00
{3833959} normal block at 0x000001E8AAD8DF20, 8 bytes long.
Data: <P9檊 > 50 39 B5 AC E8 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E8AAD81DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E8AAD80790, 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 0x000001E8AAD96240, 16 bytes long.
Data: <HiÙªè > 48 69 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E8AAD95A20, 16 bytes long.
Data: < iÙªè > 20 69 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E8AAD91760, 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 0x000001E8AAD958E0, 16 bytes long.
Data: <øhÙªè > F8 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E8AAD95890, 16 bytes long.
Data: <ÐhÙªè > D0 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E8AAD95CA0, 16 bytes long.
Data: <¨hÙªè > A8 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8AAD957A0, 16 bytes long.
Data: < hÙªè > 80 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E8AAD907F0, 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 0x000001E8AAD95F70, 16 bytes long.
Data: <¨ïתè > A8 EF D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E8AAD90C80, 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 0x000001E8AAD960B0, 16 bytes long.
Data: < ïתè > 80 EF D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E8AAD96060, 16 bytes long.
Data: <Xïתè > 58 EF D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8AAD962E0, 16 bytes long.
Data: <0ïתè > 30 EF D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8AAD95B60, 16 bytes long.
Data: < ïתè > 08 EF D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8AAD961A0, 16 bytes long.
Data: <àîתè > E0 EE D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8AAD95840, 16 bytes long.
Data: <¸îתè > B8 EE D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E8AAD915E0, 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 0x000001E8AAD95C50, 16 bytes long.
Data: < îתè > 90 EE D7 AA E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E8AAD7EE90, 320 bytes long.
Data: <P\Ùªè à Ùªè > 50 5C D9 AA E8 01 00 00 E0 15 D9 AA E8 01 00 00
{275} normal block at 0x000001E8AAD959D0, 16 bytes long.
Data: <`hÙªè > 60 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8AAD95700, 16 bytes long.
Data: <8hÙªè > 38 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8AAD90F20, 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 0x000001E8AAD95660, 16 bytes long.
Data: < hÙªè > 10 68 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E8AAD91460, 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 0x000001E8AAD96470, 16 bytes long.
Data: <XgÙªè > 58 67 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8AAD95D40, 16 bytes long.
Data: <0gÙªè > 30 67 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8AAD965B0, 16 bytes long.
Data: < gÙªè > 08 67 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8AAD956B0, 16 bytes long.
Data: <àfÙªè > E0 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8AAD961F0, 16 bytes long.
Data: <¸fÙªè > B8 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E8AAD96560, 16 bytes long.
Data: < fÙªè > 90 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8AAD95A70, 16 bytes long.
Data: < Ùªè > 20 0A D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8AAD90A20, 40 bytes long.
Data: <pZÙªè …¯¬è > 70 5A D9 AA E8 01 00 00 80 85 AF AC E8 01 00 00
{261} normal block at 0x000001E8AAD96150, 16 bytes long.
Data: <pfÙªè > 70 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8AAD95E80, 16 bytes long.
Data: <HfÙªè > 48 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E8AAD90E00, 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 0x000001E8AAD95F20, 16 bytes long.
Data: < fÙªè > 20 66 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E8AAD96620, 992 bytes long.
Data: < _Ùªè Ùªè > 20 5F D9 AA E8 01 00 00 00 0E D9 AA E8 01 00 00
{93} normal block at 0x000001E8AAD90DA0, 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 0x000001E8AAD8DE80, 16 bytes long.
Data: <  Ùªè > A0 06 D9 AA E8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E8AAD906A0, 40 bytes long.
Data: < ÞØªè   Ùªè > 80 DE D8 AA E8 01 00 00 A0 0D D9 AA E8 01 00 00
{70} normal block at 0x000001E8AAD8D110, 16 bytes long.
Data: < ê y÷ > 80 EA 17 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E8AAD8D5C0, 16 bytes long.
Data: <@é y÷ > 40 E9 17 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E8AAD8DFC0, 16 bytes long.
Data: <øW y÷ > F8 57 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E8AAD8D340, 16 bytes long.
Data: <ØW y÷ > D8 57 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E8AAD8D8E0, 16 bytes long.
Data: <P y÷ > 50 04 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E8AAD8D160, 16 bytes long.
Data: <0 y÷ > 30 04 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E8AAD8D750, 16 bytes long.
Data: <à y÷ > E0 02 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E8AAD8D2F0, 16 bytes long.
Data: < y÷ > 10 04 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E8AAD8D480, 16 bytes long.
Data: <p y÷ > 70 04 14 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E8AAD8D1B0, 16 bytes long.
Data: < À y÷ > 18 C0 12 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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