Task 38629939
| Name | MCL1_RE_A42_A22_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND6218_1 |
| Workunit | 31578909 |
| Created | 25 Apr 2026, 9:03:26 UTC |
| Sent | 25 Apr 2026, 9:03:49 UTC |
| Report deadline | 30 Apr 2026, 9:03:49 UTC |
| Received | 25 Apr 2026, 13:18:29 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641869 |
| Run time | 4 hours 13 min 10 sec |
| CPU time | 3 hours 20 min 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,973.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.05 MB |
| Peak swap size | 6.51 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:06:05 (29924): wrapper (7.9.26016): starting
04:06:05 (29924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
04:06:06 (29924): Library/usr/bin/tar.exe exited; CPU time 0.078125
04:06:06 (29924): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
08:17:09 (29924): C:/Windows/system32/cmd.exe exited; CPU time 12041.031250
08:17:09 (29924): app exit status: 0x16
08:17:09 (29924): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 345913755 bytes.
Dumping objects ->
{3835242} normal block at 0x000002C077ACEB30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000002C077ACEAC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000002C077ACEC80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835209} normal block at 0x000002C075FE5E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x000002C075FE5EB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835167} normal block at 0x000002C077B17210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835154} normal block at 0x000002C075FDDED0, 8 bytes long.
Data: < žwÀ > 00 00 9E 77 C0 02 00 00
{3833961} normal block at 0x000002C075FDE1F0, 8 bytes long.
Data: < ÝüuÀ > A0 DD FC 75 C0 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002C075FD1190, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002C075FD20D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002C075FE6DB0, 16 bytes long.
Data: <¸yþuÀ > B8 79 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C075FE72B0, 16 bytes long.
Data: < yþuÀ > 90 79 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C075FE0B20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002C075FE69A0, 16 bytes long.
Data: <hyþuÀ > 68 79 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C075FE7210, 16 bytes long.
Data: <@yþuÀ > 40 79 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C075FE6810, 16 bytes long.
Data: < yþuÀ > 18 79 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C075FE6F90, 16 bytes long.
Data: <ðxþuÀ > F0 78 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C075FE6070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002C075FE67C0, 16 bytes long.
Data: <Ø ýuÀ > D8 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C075FE0700, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002C075FE6770, 16 bytes long.
Data: <° ýuÀ > B0 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002C075FE6900, 16 bytes long.
Data: < ýuÀ > 88 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C075FE6720, 16 bytes long.
Data: <` ýuÀ > 60 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C075FE7530, 16 bytes long.
Data: <8 ýuÀ > 38 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C075FE71C0, 16 bytes long.
Data: < ýuÀ > 10 0D FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C075FE66D0, 16 bytes long.
Data: <è ýuÀ > E8 0C FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C075FE0CA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002C075FE6FE0, 16 bytes long.
Data: <À ýuÀ > C0 0C FD 75 C0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C075FD0CC0, 320 bytes long.
Data: <àoþuÀ   þuÀ > E0 6F FE 75 C0 02 00 00 A0 0C FE 75 C0 02 00 00
{276} normal block at 0x000002C075FE74E0, 16 bytes long.
Data: <ÐxþuÀ > D0 78 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C075FE7620, 16 bytes long.
Data: <¨xþuÀ > A8 78 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C075FE0D60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002C075FE6C70, 16 bytes long.
Data: < xþuÀ > 80 78 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C075FE0400, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002C075FE6A90, 16 bytes long.
Data: <ÈwþuÀ > C8 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C075FE6F40, 16 bytes long.
Data: < wþuÀ > A0 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C075FE7440, 16 bytes long.
Data: <xwþuÀ > 78 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C075FE7170, 16 bytes long.
Data: <PwþuÀ > 50 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C075FE68B0, 16 bytes long.
Data: <(wþuÀ > 28 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C075FE6EF0, 16 bytes long.
Data: < wþuÀ > 00 77 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C075FE6AE0, 16 bytes long.
Data: < \þuÀ > 80 5C FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C075FE5C80, 40 bytes long.
Data: <àjþuÀ r±wÀ > E0 6A FE 75 C0 02 00 00 10 72 B1 77 C0 02 00 00
{262} normal block at 0x000002C075FE73A0, 16 bytes long.
Data: <àvþuÀ > E0 76 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C075FE7490, 16 bytes long.
Data: <¸vþuÀ > B8 76 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C075FE06A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002C075FE7580, 16 bytes long.
Data: < vþuÀ > 90 76 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C075FE7690, 992 bytes long.
Data: < uþuÀ   þuÀ > 80 75 FE 75 C0 02 00 00 A0 06 FE 75 C0 02 00 00
{94} normal block at 0x000002C075FE0640, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002C075FDDDE0, 16 bytes long.
Data: < `þuÀ > 00 60 FE 75 C0 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002C075FE6000, 40 bytes long.
Data: <àÝýuÀ @ þuÀ > E0 DD FD 75 C0 02 00 00 40 06 FE 75 C0 02 00 00
{71} normal block at 0x000002C075FDE880, 16 bytes long.
Data: < êr&ö > 80 EA 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002C075FDE7E0, 16 bytes long.
Data: <@ér&ö > 40 E9 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C075FDDBB0, 16 bytes long.
Data: <øWo&ö > F8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C075FDDF70, 16 bytes long.
Data: <ØWo&ö > D8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C075FDDB10, 16 bytes long.
Data: <P o&ö > 50 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C075FDDD90, 16 bytes long.
Data: <0 o&ö > 30 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C075FDDCA0, 16 bytes long.
Data: <à o&ö > E0 02 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C075FDE0B0, 16 bytes long.
Data: < o&ö > 10 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C075FDE420, 16 bytes long.
Data: <p o&ö > 70 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C075FDE1A0, 16 bytes long.
Data: < Àm&ö > 18 C0 6D 26 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra