Task 38628031
| Name | MCL1_RE_A39_A38_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND1278_0 |
| Workunit | 31577758 |
| Created | 24 Apr 2026, 15:16:43 UTC |
| Sent | 24 Apr 2026, 15:16:53 UTC |
| Report deadline | 29 Apr 2026, 15:16:53 UTC |
| Received | 25 Apr 2026, 7:52:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 1 hours 41 min 26 sec |
| CPU time | 1 hours 41 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 505.48 MB |
| Peak swap size | 14.10 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:13:30 (15548): wrapper (7.9.26016): starting
08:13:30 (15548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A38_0.pdb
QB_A39_A38_0.xml
QB_A39_A38.inpcrd
QB_A39_A38_input.yaml
QB_A39_A38.pdb
QB_A39_A38.prmtop
QB_A39_A38_sys.xml
run.bat
run.sh
08:13:31 (15548): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:31 (15548): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\slots\1\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
09:50:40 (15548): C:/Windows/system32/cmd.exe exited; CPU time 6086.781250
09:50:40 (15548): app exit status: 0x16
09:50:40 (15548): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 91355141 bytes.
Dumping objects ->
{3835304} normal block at 0x00000160A7FB5360, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x00000160A61559B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x00000160A6155780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x00000160A61554E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x00000160A61557F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x00000160A7FB4BE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x00000160A617A620, 180 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) : {3835215} normal block at 0x00000160A614E310, 8 bytes long.
Data: < ¦` > 00 00 10 A6 60 01 00 00
{3834590} normal block at 0x00000160A6179F90, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000160A614DE10, 8 bytes long.
Data: <ÀO ¨` > C0 4F 01 A8 60 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000160A61411D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000160A6142650, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000160A61562A0, 16 bytes long.
Data: < r ¦` > 18 72 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000160A6156160, 16 bytes long.
Data: <ðq ¦` > F0 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000160A614FF60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000160A6156CF0, 16 bytes long.
Data: <Èq ¦` > C8 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000160A6156C50, 16 bytes long.
Data: < q ¦` > A0 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000160A6156660, 16 bytes long.
Data: <xq ¦` > 78 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000160A6156DE0, 16 bytes long.
Data: <Pq ¦` > 50 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000160A6155A20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000160A6156B60, 16 bytes long.
Data: <xÈ ¦` > 78 C8 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000160A61500E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000160A6156430, 16 bytes long.
Data: <PÈ ¦` > 50 C8 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000160A6156D40, 16 bytes long.
Data: <(È ¦` > 28 C8 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000160A6156110, 16 bytes long.
Data: < È ¦` > 00 C8 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000160A61569D0, 16 bytes long.
Data: <ØÇ ¦` > D8 C7 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000160A6156A70, 16 bytes long.
Data: <°Ç ¦` > B0 C7 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000160A6156200, 16 bytes long.
Data: < Ç ¦` > 88 C7 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000160A6150320, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x00000160A6156C00, 16 bytes long.
Data: <`Ç ¦` > 60 C7 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000160A613C760, 320 bytes long.
Data: < l ¦` ¦` > 00 6C 15 A6 60 01 00 00 20 03 15 A6 60 01 00 00
{274} normal block at 0x00000160A6156930, 16 bytes long.
Data: <0q ¦` > 30 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000160A61565C0, 16 bytes long.
Data: < q ¦` > 08 71 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000160A6150140, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000160A61568E0, 16 bytes long.
Data: <àp ¦` > E0 70 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000160A614FE40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000160A6156E30, 16 bytes long.
Data: <(p ¦` > 28 70 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000160A61561B0, 16 bytes long.
Data: < p ¦` > 00 70 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000160A61563E0, 16 bytes long.
Data: <Øo ¦` > D8 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000160A6156890, 16 bytes long.
Data: <°o ¦` > B0 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000160A6156CA0, 16 bytes long.
Data: < o ¦` > 88 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000160A6156D90, 16 bytes long.
Data: <`o ¦` > 60 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000160A6156980, 16 bytes long.
Data: < W ¦` > 10 57 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000160A6155710, 40 bytes long.
Data: < i ¦` àKû§` > 80 69 15 A6 60 01 00 00 E0 4B FB A7 60 01 00 00
{260} normal block at 0x00000160A6156B10, 16 bytes long.
Data: <@o ¦` > 40 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000160A6156610, 16 bytes long.
Data: < o ¦` > 18 6F 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000160A614F9C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000160A6156840, 16 bytes long.
Data: <ðn ¦` > F0 6E 15 A6 60 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000160A6156EF0, 992 bytes long.
Data: <@h ¦` Àù ¦` > 40 68 15 A6 60 01 00 00 C0 F9 14 A6 60 01 00 00
{92} normal block at 0x00000160A6150020, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000160A614DEB0, 16 bytes long.
Data: <ðð ¦` > F0 F0 13 A6 60 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000160A613F0F0, 40 bytes long.
Data: <°Þ ¦` ¦` > B0 DE 14 A6 60 01 00 00 20 00 15 A6 60 01 00 00
{69} normal block at 0x00000160A614D910, 16 bytes long.
Data: < ê+Aö > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000160A614E1D0, 16 bytes long.
Data: <@é+Aö > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000160A614D6E0, 16 bytes long.
Data: <øW(Aö > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000160A614DC30, 16 bytes long.
Data: <ØW(Aö > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000160A614DCD0, 16 bytes long.
Data: <P (Aö > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000160A614D690, 16 bytes long.
Data: <0 (Aö > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000160A614E180, 16 bytes long.
Data: <à (Aö > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000160A614E220, 16 bytes long.
Data: < (Aö > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000160A614D7D0, 16 bytes long.
Data: <p (Aö > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000160A614DB90, 16 bytes long.
Data: < À&Aö > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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