Task 38642347
| Name | shp2_A21_A16_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND9708_0 |
| Workunit | 31589062 |
| Created | 6 May 2026, 14:45:39 UTC |
| Sent | 6 May 2026, 14:45:44 UTC |
| Report deadline | 11 May 2026, 14:45:44 UTC |
| Received | 7 May 2026, 2:30:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 590887 |
| Run time | 3 hours 20 min 27 sec |
| CPU time | 3 hours 13 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,980.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 868.00 MB |
| Peak swap size | 5.54 GB |
| Peak disk usage | 3.78 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:10:43 (14720): wrapper (7.9.26016): starting
15:10:43 (14720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
15:10:46 (14720): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:10:46 (14720): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: The script pyaml.exe is installed in 'E:\ProgramData\BOINC\slots\10\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 'E:\ProgramData\BOINC\slots\10\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 "E:\ProgramData\BOINC\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\10\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
18:29:54 (14720): C:/Windows/system32/cmd.exe exited; CPU time 11606.921875
18:29:54 (14720): app exit status: 0x16
18:29:54 (14720): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 187545117 bytes.
Dumping objects ->
{3835288} normal block at 0x000001B5914FA9D0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000001B5914FA420, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001B5914FA570, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835255} normal block at 0x000001B5914FA3B0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001B5914FA340, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835213} normal block at 0x000001B59326CFA0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x000001B59151FF50, 141 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) : {3835199} normal block at 0x000001B5914CB970, 8 bytes long.
Data: < •‘µ > 00 00 95 91 B5 01 00 00
{3834572} normal block at 0x000001B5915213A0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001B5914CBA60, 8 bytes long.
Data: <à\,“µ > E0 5C 2C 93 B5 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B5914D22D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B5914C6ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001B5914D7330, 16 bytes long.
Data: < yM‘µ > 98 79 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B5914D66B0, 16 bytes long.
Data: <pyM‘µ > 70 79 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B5914CFD00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001B5914D6700, 16 bytes long.
Data: <HyM‘µ > 48 79 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B5914D72E0, 16 bytes long.
Data: < yM‘µ > 20 79 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B5914D7290, 16 bytes long.
Data: <øxM‘µ > F8 78 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5914D6DE0, 16 bytes long.
Data: <ÐxM‘µ > D0 78 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B5914D1B60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001B5914D70B0, 16 bytes long.
Data: <È M‘µ > C8 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5914CFBE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001B5914D7060, 16 bytes long.
Data: <  M‘µ > A0 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5914D6D90, 16 bytes long.
Data: <x M‘µ > 78 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B5914D6890, 16 bytes long.
Data: <P M‘µ > 50 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B5914D7240, 16 bytes long.
Data: <( M‘µ > 28 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B5914D75B0, 16 bytes long.
Data: < M‘µ > 00 10 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B5914D6F70, 16 bytes long.
Data: <Ø M‘µ > D8 0F 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5914CF640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001B5914D6D40, 16 bytes long.
Data: <° M‘µ > B0 0F 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5914D0FB0, 320 bytes long.
Data: <@mM‘µ @öL‘µ > 40 6D 4D 91 B5 01 00 00 40 F6 4C 91 B5 01 00 00
{277} normal block at 0x000001B5914D6CF0, 16 bytes long.
Data: <°xM‘µ > B0 78 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5914D71F0, 16 bytes long.
Data: < xM‘µ > 88 78 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B5914CF7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001B5914D7510, 16 bytes long.
Data: <`xM‘µ > 60 78 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B5914CFC40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001B5914D6C50, 16 bytes long.
Data: <¨wM‘µ > A8 77 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5914D7420, 16 bytes long.
Data: < wM‘µ > 80 77 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B5914D6CA0, 16 bytes long.
Data: <XwM‘µ > 58 77 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B5914D73D0, 16 bytes long.
Data: <0wM‘µ > 30 77 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B5914D7150, 16 bytes long.
Data: < wM‘µ > 08 77 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B5914D7010, 16 bytes long.
Data: <àvM‘µ > E0 76 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5914D6C00, 16 bytes long.
Data: < M‘µ > 00 1E 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5914D1E00, 40 bytes long.
Data: < lM‘µ  Ï&“µ > 00 6C 4D 91 B5 01 00 00 A0 CF 26 93 B5 01 00 00
{263} normal block at 0x000001B5914D6F20, 16 bytes long.
Data: <ÀvM‘µ > C0 76 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B5914D74C0, 16 bytes long.
Data: < vM‘µ > 98 76 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B5914CFB20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001B5914D7100, 16 bytes long.
Data: <pvM‘µ > 70 76 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B5914D7670, 992 bytes long.
Data: < qM‘µ ûL‘µ > 00 71 4D 91 B5 01 00 00 20 FB 4C 91 B5 01 00 00
{95} normal block at 0x000001B5914CFCA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001B5914CB8D0, 16 bytes long.
Data: <  M‘µ > A0 19 4D 91 B5 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B5914D19A0, 40 bytes long.
Data: <иL‘µ  üL‘µ > D0 B8 4C 91 B5 01 00 00 A0 FC 4C 91 B5 01 00 00
{72} normal block at 0x000001B5914CB420, 16 bytes long.
Data: < êØf÷ > 80 EA D8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B5914CB010, 16 bytes long.
Data: <@éØf÷ > 40 E9 D8 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B5914CB3D0, 16 bytes long.
Data: <øWÕf÷ > F8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B5914CB240, 16 bytes long.
Data: <ØWÕf÷ > D8 57 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B5914CBAB0, 16 bytes long.
Data: <P Õf÷ > 50 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B5914CB1F0, 16 bytes long.
Data: <0 Õf÷ > 30 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5914CAE30, 16 bytes long.
Data: <à Õf÷ > E0 02 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5914CB4C0, 16 bytes long.
Data: < Õf÷ > 10 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5914CB0B0, 16 bytes long.
Data: <p Õf÷ > 70 04 D5 66 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5914CB920, 16 bytes long.
Data: < ÀÓf÷ > 18 C0 D3 66 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra