Task 38584289
| Name | PFKFB3_A18_A21_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1742_0 |
| Workunit | 31547955 |
| Created | 17 Dec 2025, 6:41:21 UTC |
| Sent | 17 Dec 2025, 6:41:29 UTC |
| Report deadline | 22 Dec 2025, 6:41:29 UTC |
| Received | 18 Dec 2025, 4:05:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641259 |
| Run time | 21 hours 13 min 40 sec |
| CPU time | 21 hours 13 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 3,036.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.33 MB |
| Peak swap size | 18.90 GB |
| Peak disk usage | 3.43 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:47:23 (22448): wrapper (7.9.26016): starting
01:47:23 (22448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
01:47:27 (22448): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:47:27 (22448): 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\197\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\197\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.
bzip2: Compressed file ends unexpectedly;
perhaps it is corrupted? *Possible* reason follows.
bzip2: No error
Input file = (stdin), output file = (stdout)
It is possible that the compressed file(s) have become corrupted.
You can use the -tvv option to test integrity of such files.
You can use the `bzip2recover' program to attempt to recover
data from undamaged sections of corrupted files.
tar: Child returned status 2
tar: Error is not recoverable: exiting now
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\197\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
(pos,vel) = job['openmm_worker'].get_posvel()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\atom_openmm\ommworker.py", line 469, in get_posvel
self.velocities = state.getVelocities(asNumpy=True).value_in_unit(nanometers/picoseconds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\openmm\unit\quantity.py", line 626, in value_in_unit
val = self.in_units_of(unit)
^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\openmm\unit\quantity.py", line 664, in in_units_of
return self._change_units_with_factor(other_unit, f)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\site-packages\openmm\unit\quantity.py", line 676, in _change_units_with_factor
result = Quantity(copy.deepcopy(self._value), new_unit)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\197\Lib\copy.py", line 153, in deepcopy
y = copier(memo)
^^^^^^^^^^^^
numpy.core._exceptions._ArrayMemoryError: Unable to allocate 1.44 MiB for an array with shape (62977, 3) and data type float64
22:48:41 (22448): C:/Windows/system32/cmd.exe exited; CPU time 76560.312500
22:48:41 (22448): app exit status: 0x16
22:48:41 (22448): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1400433893 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000005A65A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835337} normal block at 0x00000000005A6680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835326} normal block at 0x00000000005A6300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835315} normal block at 0x00000000005A60D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x00000000005A5FF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835273} normal block at 0x000000000272D890, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x00000000005EFE80, 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) : {3835259} normal block at 0x000000000059D230, 8 bytes long.
Data: < U > 00 00 55 00 00 00 00 00
{3834603} normal block at 0x00000000005F1130, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000000000059DC30, 8 bytes long.
Data: <pYx > 70 59 78 02 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000000000590B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000000005922F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000000005A76A0, 16 bytes long.
Data: <H~Z > 48 7E 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000000005A7380, 16 bytes long.
Data: < ~Z > 20 7E 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000000005A13C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000000005A6D90, 16 bytes long.
Data: <ø}Z > F8 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000000005A6D40, 16 bytes long.
Data: <Ð}Z > D0 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000000005A7650, 16 bytes long.
Data: <¨}Z > A8 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000000005A6ED0, 16 bytes long.
Data: < }Z > 80 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000000000588C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000000005A7AB0, 16 bytes long.
Data: <hñX > 68 F1 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000000005A0B80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000000005A7560, 16 bytes long.
Data: <@ñX > 40 F1 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000000005A74C0, 16 bytes long.
Data: < ñX > 18 F1 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000000005A6FC0, 16 bytes long.
Data: <ððX > F0 F0 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000000005A7470, 16 bytes long.
Data: <ÈðX > C8 F0 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000000005A7A60, 16 bytes long.
Data: < ðX > A0 F0 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000000005A71A0, 16 bytes long.
Data: <xðX > 78 F0 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000000005A12A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000000005A7420, 16 bytes long.
Data: <PðX > 50 F0 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000000000058F050, 320 bytes long.
Data: < tZ   Z > 20 74 5A 00 00 00 00 00 A0 12 5A 00 00 00 00 00
{270} normal block at 0x00000000005A75B0, 16 bytes long.
Data: <`}Z > 60 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000000005A7150, 16 bytes long.
Data: <8}Z > 38 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000000005A1360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000000005A7740, 16 bytes long.
Data: < }Z > 10 7D 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000000005A1240, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000000005A7100, 16 bytes long.
Data: <X|Z > 58 7C 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000000005A7330, 16 bytes long.
Data: <0|Z > 30 7C 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000000005A7970, 16 bytes long.
Data: < |Z > 08 7C 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000000005A6C00, 16 bytes long.
Data: <à{Z > E0 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000000005A6BB0, 16 bytes long.
Data: <¸{Z > B8 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000000005A72E0, 16 bytes long.
Data: < {Z > 90 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000000005A6CA0, 16 bytes long.
Data: < ÞX > 20 DE 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000000000058DE20, 40 bytes long.
Data: < lZ Ør > A0 6C 5A 00 00 00 00 00 90 D8 72 02 00 00 00 00
{256} normal block at 0x00000000005A7060, 16 bytes long.
Data: <p{Z > 70 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000000005A73D0, 16 bytes long.
Data: <H{Z > 48 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000000005A0D60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000000005A70B0, 16 bytes long.
Data: < {Z > 20 7B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000000005A7B20, 992 bytes long.
Data: <°pZ ` Z > B0 70 5A 00 00 00 00 00 60 0D 5A 00 00 00 00 00
{88} normal block at 0x00000000005A10C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000000000059D960, 16 bytes long.
Data: <@×X > 40 D7 58 00 00 00 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000000000058D740, 40 bytes long.
Data: <`ÙY À Z > 60 D9 59 00 00 00 00 00 C0 10 5A 00 00 00 00 00
{65} normal block at 0x000000000059DE10, 16 bytes long.
Data: < ê$w÷ > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000000000059D640, 16 bytes long.
Data: <@é$w÷ > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000000000059D5A0, 16 bytes long.
Data: <øW!w÷ > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000000000059D7D0, 16 bytes long.
Data: <ØW!w÷ > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000000000059DDC0, 16 bytes long.
Data: <P !w÷ > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000000000059D000, 16 bytes long.
Data: <0 !w÷ > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000000000059DD70, 16 bytes long.
Data: <à !w÷ > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000000000059DA50, 16 bytes long.
Data: < !w÷ > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000000000059D5F0, 16 bytes long.
Data: <p !w÷ > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000000000059D190, 16 bytes long.
Data: < À w÷ > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra