Task 38643220
| Name | shp2_A09_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5706_2 |
| Workunit | 31589634 |
| Created | 7 May 2026, 11:18:02 UTC |
| Sent | 7 May 2026, 11:18:10 UTC |
| Report deadline | 12 May 2026, 11:18:10 UTC |
| Received | 7 May 2026, 11:25:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573558 |
| Run time | 5 min 18 sec |
| CPU time | 4 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,851.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 715.51 MB |
| Peak swap size | 3.27 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:19:26 (45072): wrapper (7.9.26016): starting
04:19:26 (45072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
04:19:42 (45072): Library/usr/bin/tar.exe exited; CPU time 0.171875
04:19:42 (45072): 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
04:24:14 (45072): C:/Windows/system32/cmd.exe exited; CPU time 247.296875
04:24:14 (45072): app exit status: 0x16
04:24:14 (45072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 5237743 bytes.
Dumping objects ->
{3835215} normal block at 0x00000234318E5780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000234318E55C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x00000234318E58D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835182} normal block at 0x00000234318E5630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x00000234318E5A20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835140} normal block at 0x00000234334E7F00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835129} normal block at 0x00000234333CC6B0, 140 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) : {3835126} normal block at 0x00000234318DE610, 8 bytes long.
Data: < ‰14 > 00 00 89 31 34 02 00 00
{3834525} normal block at 0x00000234333CDF10, 140 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 0x00000234318DEE80, 8 bytes long.
Data: <@uW34 > 40 75 57 33 34 02 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000234318D17A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000234318D30B0, 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 0x00000234318E6970, 16 bytes long.
Data: <HsŽ14 > 48 73 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000234318E6790, 16 bytes long.
Data: < sŽ14 > 20 73 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000234318E2020, 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 0x00000234318E6920, 16 bytes long.
Data: <ørŽ14 > F8 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000234318E6380, 16 bytes long.
Data: <ÐrŽ14 > D0 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000234318E6CE0, 16 bytes long.
Data: <¨rŽ14 > A8 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000234318E61F0, 16 bytes long.
Data: < rŽ14 > 80 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000234318CE650, 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 0x00000234318E6740, 16 bytes long.
Data: <h 14 > 68 0E 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000234318E26E0, 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 0x00000234318E6E70, 16 bytes long.
Data: <@ 14 > 40 0E 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000234318E6C40, 16 bytes long.
Data: < 14 > 18 0E 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000234318E68D0, 16 bytes long.
Data: <ð 14 > F0 0D 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000234318E6560, 16 bytes long.
Data: <È 14 > C8 0D 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000234318E6F60, 16 bytes long.
Data: <  14 > A0 0D 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000234318E6510, 16 bytes long.
Data: <x 14 > 78 0D 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000234318E1D80, 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 0x00000234318E64C0, 16 bytes long.
Data: <P 14 > 50 0D 8D 31 34 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000234318D0D50, 320 bytes long.
Data: <ÀdŽ14 Ž14 > C0 64 8E 31 34 02 00 00 80 1D 8E 31 34 02 00 00
{267} normal block at 0x00000234318E6BF0, 16 bytes long.
Data: <`rŽ14 > 60 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000234318E6D30, 16 bytes long.
Data: <8rŽ14 > 38 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000234318E2BC0, 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 0x00000234318E6B50, 16 bytes long.
Data: < rŽ14 > 10 72 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000234318E29E0, 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 0x00000234318E66F0, 16 bytes long.
Data: <XqŽ14 > 58 71 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000234318E6100, 16 bytes long.
Data: <0qŽ14 > 30 71 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000234318E6420, 16 bytes long.
Data: < qŽ14 > 08 71 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000234318E6470, 16 bytes long.
Data: <àpŽ14 > E0 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000234318E61A0, 16 bytes long.
Data: <¸pŽ14 > B8 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000234318E6E20, 16 bytes long.
Data: < pŽ14 > 90 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000234318E6880, 16 bytes long.
Data: < Œ14 > 00 C2 8C 31 34 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000234318CC200, 40 bytes long.
Data: < hŽ14 N34 > 80 68 8E 31 34 02 00 00 00 7F 4E 33 34 02 00 00
{253} normal block at 0x00000234318E6BA0, 16 bytes long.
Data: <ppŽ14 > 70 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000234318E6B00, 16 bytes long.
Data: <HpŽ14 > 48 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000234318E1CC0, 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 0x00000234318E60B0, 16 bytes long.
Data: < pŽ14 > 20 70 8E 31 34 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000234318E7020, 992 bytes long.
Data: <°`Ž14 À Ž14 > B0 60 8E 31 34 02 00 00 C0 1C 8E 31 34 02 00 00
{85} normal block at 0x00000234318E1D20, 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 0x00000234318DECF0, 16 bytes long.
Data: <ÐÇŒ14 > D0 C7 8C 31 34 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000234318CC7D0, 40 bytes long.
Data: <ðì 14 Ž14 > F0 EC 8D 31 34 02 00 00 20 1D 8E 31 34 02 00 00
{62} normal block at 0x00000234318DE570, 16 bytes long.
Data: < ꡨ÷ > 80 EA A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000234318DE520, 16 bytes long.
Data: <@顨÷ > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000234318DE250, 16 bytes long.
Data: <øWž¨÷ > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000234318DE7A0, 16 bytes long.
Data: <ØWž¨÷ > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000234318DE2F0, 16 bytes long.
Data: <P ž¨÷ > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000234318DEC50, 16 bytes long.
Data: <0 ž¨÷ > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000234318DE200, 16 bytes long.
Data: <à ž¨÷ > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000234318DECA0, 16 bytes long.
Data: < ž¨÷ > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000234318DE3E0, 16 bytes long.
Data: <p ž¨÷ > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000234318DE4D0, 16 bytes long.
Data: < Àœ¨÷ > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra