Task 38639502
| Name | MCL1_RE_A33_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND8174_1 |
| Workunit | 31586652 |
| Created | 30 Apr 2026, 20:28:10 UTC |
| Sent | 30 Apr 2026, 20:28:11 UTC |
| Report deadline | 5 May 2026, 20:28:11 UTC |
| Received | 1 May 2026, 4:38:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638645 |
| Run time | 2 hours 12 min 7 sec |
| CPU time | 2 hours 11 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,927.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 518.23 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
04:26:12 (12752): wrapper (7.9.26016): starting
04:26:12 (12752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
run.bat
run.sh
04:26:13 (12752): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:26:13 (12752): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:36:58 (12752): C:/Windows/system32/cmd.exe exited; CPU time 7917.281250
06:36:58 (12752): app exit status: 0x16
06:36:58 (12752): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 104794591 bytes.
Dumping objects ->
{3835653} normal block at 0x000002431CB35820, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835642} normal block at 0x000002431CB36460, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835631} normal block at 0x000002431CB36230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835620} normal block at 0x000002431CB35E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835609} normal block at 0x000002431CB35C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835578} normal block at 0x000002431E6CA6C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x000002431CB08130, 200 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) : {3835564} normal block at 0x000002431CB06610, 8 bytes long.
Data: < © C > 00 00 A9 1C 43 02 00 00
{3834735} normal block at 0x000002431CB077A0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x000002431CB05B70, 8 bytes long.
Data: <`hr C > 60 68 72 1E 43 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002431CB112C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002431CAF5B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000002431CB12440, 16 bytes long.
Data: <¸3± C > B8 33 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002431CB12D50, 16 bytes long.
Data: < 3± C > 90 33 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002431CB0D880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000002431CB12530, 16 bytes long.
Data: <h3± C > 68 33 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002431CB129E0, 16 bytes long.
Data: <@3± C > 40 33 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002431CB12FD0, 16 bytes long.
Data: < 3± C > 18 33 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002431CB12C10, 16 bytes long.
Data: <ð2± C > F0 32 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002431CB0AB30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000002431CB12E40, 16 bytes long.
Data: <ÈZ¯ C > C8 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002431CB0D280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000002431CB12A30, 16 bytes long.
Data: < Z¯ C > A0 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002431CB123A0, 16 bytes long.
Data: <xZ¯ C > 78 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002431CB12DF0, 16 bytes long.
Data: <PZ¯ C > 50 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002431CB12990, 16 bytes long.
Data: <(Z¯ C > 28 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002431CB12CB0, 16 bytes long.
Data: < Z¯ C > 00 5A AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002431CB12350, 16 bytes long.
Data: <ØY¯ C > D8 59 AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002431CB0D100, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000002431CB12850, 16 bytes long.
Data: <°Y¯ C > B0 59 AF 1C 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002431CAF59B0, 320 bytes long.
Data: <P(± C Ñ° C > 50 28 B1 1C 43 02 00 00 00 D1 B0 1C 43 02 00 00
{268} normal block at 0x000002431CB12940, 16 bytes long.
Data: <Ð2± C > D0 32 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002431CB128A0, 16 bytes long.
Data: <¨2± C > A8 32 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002431CB0D220, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000002431CB128F0, 16 bytes long.
Data: < 2± C > 80 32 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002431CB0CC20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000002431CB12B70, 16 bytes long.
Data: <È1± C > C8 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002431CB123F0, 16 bytes long.
Data: < 1± C > A0 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002431CB12F80, 16 bytes long.
Data: <x1± C > 78 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002431CB12E90, 16 bytes long.
Data: <P1± C > 50 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002431CB12800, 16 bytes long.
Data: <(1± C > 28 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002431CB12D00, 16 bytes long.
Data: < 1± C > 00 31 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002431CB127B0, 16 bytes long.
Data: <@®° C > 40 AE B0 1C 43 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002431CB0AE40, 40 bytes long.
Data: <°'± C À¦l C > B0 27 B1 1C 43 02 00 00 C0 A6 6C 1E 43 02 00 00
{254} normal block at 0x000002431CB122B0, 16 bytes long.
Data: <à0± C > E0 30 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002431CB12260, 16 bytes long.
Data: <¸0± C > B8 30 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002431CB0D820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000002431CB12490, 16 bytes long.
Data: < 0± C > 90 30 B1 1C 43 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002431CB13090, 992 bytes long.
Data: < $± C Ø° C > 90 24 B1 1C 43 02 00 00 20 D8 B0 1C 43 02 00 00
{86} normal block at 0x000002431CB0D160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000002431CB06520, 16 bytes long.
Data: <°®° C > B0 AE B0 1C 43 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002431CB0AEB0, 40 bytes long.
Data: < e° C `Ñ° C > 20 65 B0 1C 43 02 00 00 60 D1 B0 1C 43 02 00 00
{63} normal block at 0x000002431CB06070, 16 bytes long.
Data: < ê,§ö > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002431CB06390, 16 bytes long.
Data: <@é,§ö > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002431CB063E0, 16 bytes long.
Data: <øW)§ö > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002431CB06480, 16 bytes long.
Data: <ØW)§ö > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002431CB05D00, 16 bytes long.
Data: <P )§ö > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002431CB06840, 16 bytes long.
Data: <0 )§ö > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002431CB05D50, 16 bytes long.
Data: <à )§ö > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002431CB062F0, 16 bytes long.
Data: < )§ö > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002431CB060C0, 16 bytes long.
Data: <p )§ö > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002431CB05A80, 16 bytes long.
Data: < À'§ö > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra