Task 38597766

Name MCL1_A30_A15_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND2209_1
Workunit 31553107
Created 8 Apr 2026, 8:00:14 UTC
Sent 8 Apr 2026, 8:54:47 UTC
Report deadline 13 Apr 2026, 8:54:47 UTC
Received 8 Apr 2026, 13:12:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 636680
Run time 4 hours 12 min 46 sec
CPU time 4 hours 10 min 34 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,972.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.31 MB
Peak swap size 7.92 GB
Peak disk usage 2.88 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>
10:58:37 (24660): wrapper (7.9.26016): starting
10:58:37 (24660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
10:58:50 (24660): Library/usr/bin/tar.exe exited; CPU time 0.046875
10:58:50 (24660): 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 'F:\Boinc\slots\0\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 'F:\Boinc\slots\0\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.
Cannot allocate memory for compressing coordinates.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "F:\Boinc\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 191, in ProcessJobQueue
    self._finalize_replicas()
  File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 247, in _finalize_replicas
    ommreplica.save_xtc()
  File "F:\Boinc\slots\0\Lib\site-packages\atom_openmm\ommreplica.py", line 107, in save_xtc
    self.xtc.writeModel(self.positions, periodicBoxVectors=boxsize)
  File "F:\Boinc\slots\0\Lib\site-packages\openmm\app\xtcfile.py", line 148, in writeModel
CreateToolhelp32Snapshot failed
    xtc_write_frame(
  File "openmm\\app\\internal\\xtc_utils\\xtc.pyx", line 115, in openmm.app.internal.xtc_utils.xtc_write_frame
RuntimeError: xtc_write(): could not write frame

15:10:48 (24660): C:/Windows/system32/cmd.exe exited; CPU time 15034.093750
15:10:48 (24660): app exit status: 0x16
15:10:48 (24660): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 351373683 bytes.
Dumping objects ->
{3835287} normal block at 0x0000020BF6338BD0, 48 bytes long.
 Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835276} normal block at 0x0000020BF6390FD0, 32 bytes long.
 Data: <HOME=F:\Boinc\sl> 48 4F 4D 45 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835265} normal block at 0x0000020BF6390D90, 32 bytes long.
 Data: <TMP=F:\Boinc\slo> 54 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835254} normal block at 0x0000020BF6391450, 32 bytes long.
 Data: <TEMP=F:\Boinc\sl> 54 45 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835243} normal block at 0x0000020BF6390CD0, 32 bytes long.
 Data: <TMPDIR=F:\Boinc\> 54 4D 50 44 49 52 3D 46 3A 5C 42 6F 69 6E 63 5C 
{3835212} normal block at 0x0000020BF4714B30, 48 bytes long.
 Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835201} normal block at 0x0000020BF635FDD0, 102 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) : {3835198} normal block at 0x0000020BF470D870, 8 bytes long.
 Data: <  i&#244;    > 00 00 69 F4 0B 02 00 00 
{3834572} normal block at 0x0000020BF635F640, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000020BF470DEB0, 8 bytes long.
 Data: <&#208;.:&#246;    > D0 2E 3A F6 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020BF4701640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020BF4702180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000020BF4716580, 16 bytes long.
 Data: <hsq&#244;            > 68 73 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BF4716440, 16 bytes long.
 Data: <@sq&#244;            > 40 73 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020BF470FF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000020BF4716F30, 16 bytes long.
 Data: < sq&#244;            > 18 73 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BF4716AD0, 16 bytes long.
 Data: <&#240;rq&#244;            > F0 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020BF4716E90, 16 bytes long.
 Data: <&#200;rq&#244;            > C8 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BF4716A30, 16 bytes long.
 Data: <&#160;rq&#244;            > A0 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BF4714900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000020BF47166C0, 16 bytes long.
 Data: <H&#242;o&#244;            > 48 F2 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BF470FB20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000020BF4716940, 16 bytes long.
 Data: < &#242;o&#244;            > 20 F2 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020BF4716E40, 16 bytes long.
 Data: <&#248;&#241;o&#244;            > F8 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BF47168A0, 16 bytes long.
 Data: <&#208;&#241;o&#244;            > D0 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BF4716CB0, 16 bytes long.
 Data: <&#168;&#241;o&#244;            > A8 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BF4716260, 16 bytes long.
 Data: < &#241;o&#244;            > 80 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BF47163F0, 16 bytes long.
 Data: <X&#241;o&#244;            > 58 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BF470FEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000020BF47169E0, 16 bytes long.
 Data: <0&#241;o&#244;            > 30 F1 6F F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BF46FF130, 320 bytes long.
 Data: <&#224;iq&#244;    &#224;&#254;p&#244;    > E0 69 71 F4 0B 02 00 00 E0 FE 70 F4 0B 02 00 00 
{278} normal block at 0x0000020BF4716850, 16 bytes long.
 Data: < rq&#244;            > 80 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BF4716170, 16 bytes long.
 Data: <Xrq&#244;            > 58 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BF4710900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000020BF4716A80, 16 bytes long.
 Data: <0rq&#244;            > 30 72 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BF470FE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000020BF4716080, 16 bytes long.
 Data: <xqq&#244;            > 78 71 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BF4716B70, 16 bytes long.
 Data: <Pqq&#244;            > 50 71 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BF4716BC0, 16 bytes long.
 Data: <(qq&#244;            > 28 71 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BF4716F80, 16 bytes long.
 Data: < qq&#244;            > 00 71 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BF4716350, 16 bytes long.
 Data: <&#216;pq&#244;            > D8 70 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BF4716300, 16 bytes long.
 Data: <&#176;pq&#244;            > B0 70 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BF4716D50, 16 bytes long.
 Data: <@Gq&#244;            > 40 47 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BF4714740, 40 bytes long.
 Data: <Pmq&#244;    0Kq&#244;    > 50 6D 71 F4 0B 02 00 00 30 4B 71 F4 0B 02 00 00 
{264} normal block at 0x0000020BF4716D00, 16 bytes long.
 Data: < pq&#244;            > 90 70 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020BF4716DF0, 16 bytes long.
 Data: <hpq&#244;            > 68 70 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020BF4710180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000020BF4716210, 16 bytes long.
 Data: <@pq&#244;            > 40 70 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020BF4717040, 992 bytes long.
 Data: < bq&#244;      q&#244;    > 10 62 71 F4 0B 02 00 00 80 01 71 F4 0B 02 00 00 
{96} normal block at 0x0000020BF47109C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000020BF470DB40, 16 bytes long.
 Data: <&#208;Fq&#244;            > D0 46 71 F4 0B 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020BF47146D0, 40 bytes long.
 Data: <@&#219;p&#244;    &#192;	q&#244;    > 40 DB 70 F4 0B 02 00 00 C0 09 71 F4 0B 02 00 00 
{73} normal block at 0x0000020BF470D7D0, 16 bytes long.
 Data: < &#234;L&#239;&#247;           > 80 EA 4C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020BF470E540, 16 bytes long.
 Data: <@&#233;L&#239;&#247;           > 40 E9 4C EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020BF470DAF0, 16 bytes long.
 Data: <&#248;WI&#239;&#247;           > F8 57 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BF470E1D0, 16 bytes long.
 Data: <&#216;WI&#239;&#247;           > D8 57 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020BF470DF50, 16 bytes long.
 Data: <P I&#239;&#247;           > 50 04 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BF470E180, 16 bytes long.
 Data: <0 I&#239;&#247;           > 30 04 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BF470E4A0, 16 bytes long.
 Data: <&#224; I&#239;&#247;           > E0 02 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BF470E2C0, 16 bytes long.
 Data: <  I&#239;&#247;           > 10 04 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BF470DD70, 16 bytes long.
 Data: <p I&#239;&#247;           > 70 04 49 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BF470D8C0, 16 bytes long.
 Data: < &#192;G&#239;&#247;           > 18 C0 47 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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