Task 38644050
| Name | shp2_A21_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8743_2 |
| Workunit | 31589731 |
| Created | 8 May 2026, 2:06:42 UTC |
| Sent | 8 May 2026, 2:06:45 UTC |
| Report deadline | 13 May 2026, 2:06:45 UTC |
| Received | 8 May 2026, 2:23:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619497 |
| Run time | 15 min 1 sec |
| CPU time | 12 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,905.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 817.49 MB |
| Peak swap size | 2.32 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:08:24 (19104): wrapper (7.9.26016): starting
22:08:24 (19104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
22:08:26 (19104): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:26 (19104): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
22:21:53 (19104): C:/Windows/system32/cmd.exe exited; CPU time 759.125000
22:21:53 (19104): app exit status: 0x16
22:21:53 (19104): 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: 10532327 bytes.
Dumping objects ->
{3835302} normal block at 0x000001F2F0631810, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000001F2F0631570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000001F2F0630A80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x000001F2F0630E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001F2F0630BD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x000001F2F0785690, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000001F2F079D1A0, 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) : {3835213} normal block at 0x000001F2EEB97450, 8 bytes long.
Data: < dðò > 00 00 64 F0 F2 01 00 00
{3834564} normal block at 0x000001F2F079CF90, 102 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 0x000001F2EEB97630, 8 bytes long.
Data: <0) ðò > 30 29 81 F0 F2 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F2EEBA13F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F2EEB8CE30, 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 0x000001F2EEBA3010, 16 bytes long.
Data: <è4ºîò > E8 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F2EEBA2AC0, 16 bytes long.
Data: <À4ºîò > C0 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F2EEB9C630, 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 0x000001F2EEBA30B0, 16 bytes long.
Data: < 4ºîò > 98 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F2EEBA2A70, 16 bytes long.
Data: <p4ºîò > 70 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F2EEBA2A20, 16 bytes long.
Data: <H4ºîò > 48 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F2EEBA2930, 16 bytes long.
Data: < 4ºîò > 20 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F2EEB9DCD0, 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 0x000001F2EEBA2890, 16 bytes long.
Data: <ha¸îò > 68 61 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F2EEB9C9F0, 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 0x000001F2EEBA2660, 16 bytes long.
Data: <@a¸îò > 40 61 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F2EEBA2E30, 16 bytes long.
Data: < a¸îò > 18 61 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F2EEBA2FC0, 16 bytes long.
Data: <ð`¸îò > F0 60 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F2EEBA2B10, 16 bytes long.
Data: <È`¸îò > C8 60 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F2EEBA24D0, 16 bytes long.
Data: < `¸îò > A0 60 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F2EEBA2ED0, 16 bytes long.
Data: <x`¸îò > 78 60 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F2EEB9C930, 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 0x000001F2EEBA2980, 16 bytes long.
Data: <P`¸îò > 50 60 B8 EE F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F2EEB86050, 320 bytes long.
Data: < )ºîò 0ɹîò > 80 29 BA EE F2 01 00 00 30 C9 B9 EE F2 01 00 00
{272} normal block at 0x000001F2EEBA23E0, 16 bytes long.
Data: < 4ºîò > 00 34 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F2EEBA25C0, 16 bytes long.
Data: <Ø3ºîò > D8 33 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F2EEB9C8D0, 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 0x000001F2EEBA2F70, 16 bytes long.
Data: <°3ºîò > B0 33 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F2EEB9BEB0, 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 0x000001F2EEBA2F20, 16 bytes long.
Data: <ø2ºîò > F8 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F2EEBA2250, 16 bytes long.
Data: <Ð2ºîò > D0 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F2EEBA3150, 16 bytes long.
Data: <¨2ºîò > A8 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F2EEBA27F0, 16 bytes long.
Data: < 2ºîò > 80 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F2EEBA27A0, 16 bytes long.
Data: <X2ºîò > 58 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F2EEBA28E0, 16 bytes long.
Data: <02ºîò > 30 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F2EEBA2480, 16 bytes long.
Data: <àß¹îò > E0 DF B9 EE F2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F2EEB9DFE0, 40 bytes long.
Data: < $ºîò Vxðò > 80 24 BA EE F2 01 00 00 90 56 78 F0 F2 01 00 00
{258} normal block at 0x000001F2EEBA2840, 16 bytes long.
Data: < 2ºîò > 10 32 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F2EEBA2520, 16 bytes long.
Data: <è1ºîò > E8 31 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F2EEB9BE50, 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 0x000001F2EEBA2700, 16 bytes long.
Data: <À1ºîò > C0 31 BA EE F2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F2EEBA31C0, 992 bytes long.
Data: < 'ºîò P¾¹îò > 00 27 BA EE F2 01 00 00 50 BE B9 EE F2 01 00 00
{90} normal block at 0x000001F2EEB9C270, 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 0x000001F2EEB971D0, 16 bytes long.
Data: <`ܹîò > 60 DC B9 EE F2 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F2EEB9DC60, 40 bytes long.
Data: <Ðq¹îò p¹îò > D0 71 B9 EE F2 01 00 00 70 C2 B9 EE F2 01 00 00
{67} normal block at 0x000001F2EEB97FE0, 16 bytes long.
Data: < ê– ÷ > 80 EA 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F2EEB97810, 16 bytes long.
Data: <@é– ÷ > 40 E9 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F2EEB97540, 16 bytes long.
Data: <øW“ ÷ > F8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F2EEB97400, 16 bytes long.
Data: <ØW“ ÷ > D8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F2EEB97EF0, 16 bytes long.
Data: <P “ ÷ > 50 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F2EEB97D10, 16 bytes long.
Data: <0 “ ÷ > 30 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F2EEB97950, 16 bytes long.
Data: <à “ ÷ > E0 02 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F2EEB977C0, 16 bytes long.
Data: < “ ÷ > 10 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F2EEB97A40, 16 bytes long.
Data: <p “ ÷ > 70 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F2EEB97E00, 16 bytes long.
Data: < À‘ ÷ > 18 C0 91 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra