Task 38643162
| Name | shp2_A26_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2020_0 |
| Workunit | 31589774 |
| Created | 7 May 2026, 10:50:16 UTC |
| Sent | 7 May 2026, 10:50:22 UTC |
| Report deadline | 12 May 2026, 10:50:22 UTC |
| Received | 7 May 2026, 11:54:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627984 |
| Run time | 1 hours 2 min 25 sec |
| CPU time | 1 hours 2 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,104.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 936.59 MB |
| Peak swap size | 14.43 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>
13:52:00 (26448): wrapper (7.9.26016): starting
13:52:00 (26448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
13:52:04 (26448): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:52:04 (26448): 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\51\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\51\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\51\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\51\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\51\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\51\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\51\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\51\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\51\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\51\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\51\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
14:52:21 (26448): C:/Windows/system32/cmd.exe exited; CPU time 3745.406250
14:52:21 (26448): app exit status: 0x16
14:52:21 (26448): 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: 48399353 bytes.
Dumping objects ->
{3835291} normal block at 0x000001FD76FA1750, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000001FD76FA12F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000001FD76FA1210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835258} normal block at 0x000001FD76FA11A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001FD76FA1EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835216} normal block at 0x000001FD7724BBD0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001FD7724A9A0, 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) : {3835202} normal block at 0x000001FD753D0C10, 8 bytes long.
Data: < 9uý > 00 00 39 75 FD 01 00 00
{3834564} normal block at 0x000001FD7724B5D0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001FD753D0BC0, 8 bytes long.
Data: <€ëJuý > 80 EB 4A 75 FD 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001FD753D0E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FD753BB6A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001FD753C5D40, 16 bytes long.
Data: <¨$=uý > A8 24 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FD753C64C0, 16 bytes long.
Data: <€$=uý > 80 24 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FD753CCD80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001FD753C5CF0, 16 bytes long.
Data: <X$=uý > 58 24 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FD753C5C00, 16 bytes long.
Data: <0$=uý > 30 24 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FD753C6B00, 16 bytes long.
Data: < $=uý > 08 24 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FD753C6AB0, 16 bytes long.
Data: <à#=uý > E0 23 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FD753CAC10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001FD753C61A0, 16 bytes long.
Data: < «;uý > 88 AB 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FD753CD020, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001FD753C6290, 16 bytes long.
Data: <`«;uý > 60 AB 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FD753C68D0, 16 bytes long.
Data: <8«;uý > 38 AB 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FD753C5ED0, 16 bytes long.
Data: < «;uý > 10 AB 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FD753C63D0, 16 bytes long.
Data: <èª;uý > E8 AA 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FD753D0B20, 16 bytes long.
Data: <Àª;uý > C0 AA 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FD753D0940, 16 bytes long.
Data: < ª;uý > 98 AA 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FD753CD9E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001FD753D0AD0, 16 bytes long.
Data: <pª;uý > 70 AA 3B 75 FD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FD753BAA70, 320 bytes long.
Data: <Ð =uý àÙ<uý > D0 0A 3D 75 FD 01 00 00 E0 D9 3C 75 FD 01 00 00
{267} normal block at 0x000001FD753D08F0, 16 bytes long.
Data: <À#=uý > C0 23 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FD753D06C0, 16 bytes long.
Data: < #=uý > 98 23 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FD753CD560, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001FD753D0A80, 16 bytes long.
Data: <p#=uý > 70 23 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FD753CCFC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001FD753D0620, 16 bytes long.
Data: <¸"=uý > B8 22 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FD753D08A0, 16 bytes long.
Data: <"=uý > 90 22 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FD753D0A30, 16 bytes long.
Data: <h"=uý > 68 22 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FD753D0800, 16 bytes long.
Data: <@"=uý > 40 22 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FD753D0760, 16 bytes long.
Data: < "=uý > 18 22 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FD753D0850, 16 bytes long.
Data: <ð!=uý > F0 21 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FD753D05D0, 16 bytes long.
Data: <¨<uý > 90 A8 3C 75 FD 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001FD753CA890, 40 bytes long.
Data: <Ð =uý л$wý > D0 05 3D 75 FD 01 00 00 D0 BB 24 77 FD 01 00 00
{253} normal block at 0x000001FD753D0B70, 16 bytes long.
Data: <Ð!=uý > D0 21 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001FD753D0C60, 16 bytes long.
Data: <¨!=uý > A8 21 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001FD753CCE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001FD753D0580, 16 bytes long.
Data: <€!=uý > 80 21 3D 75 FD 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001FD753D2180, 992 bytes long.
Data: <€ =uý @Î<uý > 80 05 3D 75 FD 01 00 00 40 CE 3C 75 FD 01 00 00
{85} normal block at 0x000001FD753CD800, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001FD753C6A10, 16 bytes long.
Data: <à©<uý > E0 A9 3C 75 FD 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001FD753CA9E0, 40 bytes long.
Data: < j<uý Ø<uý > 10 6A 3C 75 FD 01 00 00 00 D8 3C 75 FD 01 00 00
{62} normal block at 0x000001FD753C6330, 16 bytes long.
Data: <€ê1þ÷ > 80 EA 31 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FD753C6790, 16 bytes long.
Data: <@é1þ÷ > 40 E9 31 FE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FD753C5FC0, 16 bytes long.
Data: <øW.þ÷ > F8 57 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FD753C6B50, 16 bytes long.
Data: <ØW.þ÷ > D8 57 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FD753C6970, 16 bytes long.
Data: <P .þ÷ > 50 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FD753C6510, 16 bytes long.
Data: <0 .þ÷ > 30 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FD753C5E30, 16 bytes long.
Data: <à .þ÷ > E0 02 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FD753C5F70, 16 bytes long.
Data: < .þ÷ > 10 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001FD753C6740, 16 bytes long.
Data: <p .þ÷ > 70 04 2E FE F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001FD753C66F0, 16 bytes long.
Data: < À,þ÷ > 18 C0 2C FE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra