Task 38603220

Name MCL1_A26_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND7687_0
Workunit 31557517
Created 10 Apr 2026, 14:05:46 UTC
Sent 10 Apr 2026, 14:05:50 UTC
Report deadline 15 Apr 2026, 14:05:50 UTC
Received 10 Apr 2026, 14:12:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 602561
Run time 2 min 29 sec
CPU time 15 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,246.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 92.11 MB
Peak swap size 975.29 MB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:09:41 (20748): wrapper (7.9.26016): starting
16:09:41 (20748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
16:09:42 (20748): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:09:42 (20748): 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 'E:\BOINC_DATA\slots\3\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 'E:\BOINC_DATA\slots\3\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 "E:\BOINC_DATA\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC_DATA\slots\3\Lib\site-packages\openmm\app\pdbfile.py", line 156, in __init__
    atomByNumber[atom.serial_number] = newAtom
    ~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^
MemoryError
16:10:36 (20748): C:/Windows/system32/cmd.exe exited; CPU time 15.765625
16:10:36 (20748): app exit status: 0x16
16:10:36 (20748): called boinc_finish(195)
0 bytes in 0 Free Blocks.
348 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: 1109904 bytes.
Dumping objects ->
{3835318} normal block at 0x0000023DB7DC4A80, 48 bytes long.
 Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835307} normal block at 0x0000023DB9B166B0, 32 bytes long.
 Data: <HOME=E:\BOINC_DA> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835296} normal block at 0x0000023DB9B16470, 32 bytes long.
 Data: <TMP=E:\BOINC_DAT> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835285} normal block at 0x0000023DB9B15690, 32 bytes long.
 Data: <TEMP=E:\BOINC_DA> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835274} normal block at 0x0000023DB9B15BD0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC_> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5F 
{3835243} normal block at 0x0000023DB7DC4EE0, 48 bytes long.
 Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835232} normal block at 0x0000023DB9ADDAC0, 86 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) : {3835229} normal block at 0x0000023DB7DBD4F0, 8 bytes long.
 Data: <  &#213;&#183;=   > 00 00 D5 B7 3D 02 00 00 
{3834586} normal block at 0x0000023DB9ADD480, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000023DB7DBDF40, 8 bytes long.
 Data: <&#160;4&#178;&#185;=   > A0 34 B2 B9 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023DB7DB0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DB7DB2240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023DB7DC5960, 16 bytes long.
 Data: <xi&#220;&#183;=           > 78 69 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DB7DC5A00, 16 bytes long.
 Data: <Pi&#220;&#183;=           > 50 69 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DB7DBF710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023DB7DC6540, 16 bytes long.
 Data: <(i&#220;&#183;=           > 28 69 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DB7DC58C0, 16 bytes long.
 Data: < i&#220;&#183;=           > 00 69 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DB7DC6040, 16 bytes long.
 Data: <&#216;h&#220;&#183;=           > D8 68 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DB7DC5820, 16 bytes long.
 Data: <&#176;h&#220;&#183;=           > B0 68 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DB7DC4CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023DB7DC56E0, 16 bytes long.
 Data: <(U&#220;&#183;=           > 28 55 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023DB7DBFD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023DB7DC57D0, 16 bytes long.
 Data: < U&#220;&#183;=           > 00 55 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DB7DC5730, 16 bytes long.
 Data: <&#216;T&#220;&#183;=           > D8 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DB7DC60E0, 16 bytes long.
 Data: <&#176;T&#220;&#183;=           > B0 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DB7DC64F0, 16 bytes long.
 Data: < T&#220;&#183;=           > 88 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DB7DC6270, 16 bytes long.
 Data: <`T&#220;&#183;=           > 60 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DB7DC64A0, 16 bytes long.
 Data: <8T&#220;&#183;=           > 38 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DB7DBFA10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000023DB7DC5C30, 16 bytes long.
 Data: < T&#220;&#183;=           > 10 54 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DB7DC5410, 320 bytes long.
 Data: <0\&#220;&#183;=    &#250;&#219;&#183;=   > 30 5C DC B7 3D 02 00 00 10 FA DB B7 3D 02 00 00 
{275} normal block at 0x0000023DB7DC65E0, 16 bytes long.
 Data: < h&#220;&#183;=           > 90 68 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DB7DC6090, 16 bytes long.
 Data: <hh&#220;&#183;=           > 68 68 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DB7DBFC50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023DB7DC5780, 16 bytes long.
 Data: <@h&#220;&#183;=           > 40 68 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DB7DC02B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023DB7DC5D70, 16 bytes long.
 Data: < g&#220;&#183;=           > 88 67 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DB7DC5690, 16 bytes long.
 Data: <`g&#220;&#183;=           > 60 67 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DB7DC6450, 16 bytes long.
 Data: <8g&#220;&#183;=           > 38 67 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DB7DC6220, 16 bytes long.
 Data: < g&#220;&#183;=           > 10 67 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DB7DC5F50, 16 bytes long.
 Data: <&#232;f&#220;&#183;=           > E8 66 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DB7DC5BE0, 16 bytes long.
 Data: <&#192;f&#220;&#183;=           > C0 66 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023DB7DC5D20, 16 bytes long.
 Data: <`K&#220;&#183;=           > 60 4B DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DB7DC4B60, 40 bytes long.
 Data: < ]&#220;&#183;=   &#224;N&#220;&#183;=   > 20 5D DC B7 3D 02 00 00 E0 4E DC B7 3D 02 00 00 
{261} normal block at 0x0000023DB7DC5910, 16 bytes long.
 Data: <&#160;f&#220;&#183;=           > A0 66 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023DB7DC5FF0, 16 bytes long.
 Data: <xf&#220;&#183;=           > 78 66 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DB7DC0370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023DB7DC6360, 16 bytes long.
 Data: <Pf&#220;&#183;=           > 50 66 DC B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023DB7DC6650, 992 bytes long.
 Data: <`c&#220;&#183;=   p &#220;&#183;=   > 60 63 DC B7 3D 02 00 00 70 03 DC B7 3D 02 00 00 
{93} normal block at 0x0000023DB7DC01F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023DB7DBDBD0, 16 bytes long.
 Data: <&#192;&#201;&#218;&#183;=           > C0 C9 DA B7 3D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023DB7DAC9C0, 40 bytes long.
 Data: <&#208;&#219;&#219;&#183;=   &#240; &#220;&#183;=   > D0 DB DB B7 3D 02 00 00 F0 01 DC B7 3D 02 00 00 
{70} normal block at 0x0000023DB7DBD220, 16 bytes long.
 Data: < &#234;U&#235;&#246;           > 80 EA 55 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DB7DBD400, 16 bytes long.
 Data: <@&#233;U&#235;&#246;           > 40 E9 55 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DB7DBDD60, 16 bytes long.
 Data: <&#248;WR&#235;&#246;           > F8 57 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DB7DBD720, 16 bytes long.
 Data: <&#216;WR&#235;&#246;           > D8 57 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DB7DBDD10, 16 bytes long.
 Data: <P R&#235;&#246;           > 50 04 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DB7DBD1D0, 16 bytes long.
 Data: <0 R&#235;&#246;           > 30 04 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DB7DBD270, 16 bytes long.
 Data: <&#224; R&#235;&#246;           > E0 02 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DB7DBDB80, 16 bytes long.
 Data: <  R&#235;&#246;           > 10 04 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DB7DBDEF0, 16 bytes long.
 Data: <p R&#235;&#246;           > 70 04 52 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023DB7DBD3B0, 16 bytes long.
 Data: < &#192;P&#235;&#246;           > 18 C0 50 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra