Task 38613741

Name MCL1_A24_A14_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND5585_0
Workunit 31566173
Created 17 Apr 2026, 1:02:48 UTC
Sent 17 Apr 2026, 1:02:54 UTC
Report deadline 22 Apr 2026, 1:02:54 UTC
Received 20 Apr 2026, 8:51:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 2 hours 35 min 56 sec
CPU time 2 hours 20 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.72 MB
Peak swap size 5.04 GB
Peak disk usage 4.31 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:57:49 (23684): wrapper (7.9.26016): starting
11:57:49 (23684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
11:57:50 (23684): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:57:50 (23684): 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\11\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\11\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835460} normal block at 0x0000018AC55DE1E0, 8 bytes long.
 Data: <  U     > 00 00 55 C5 8A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000018AC7224930, 1080 bytes long.
 Data: < P              > 98 50 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018AC55D1380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:04:11 (5312): wrapper (7.9.26016): starting
22:04:11 (5312): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier E:\Boinc\Data\slots\11\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:24:59 (5312): C:/Windows/system32/cmd.exe exited; CPU time 4326.359375
23:24:59 (5312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 85131254 bytes.
Dumping objects ->
{3850348} normal block at 0x000002B677D90840, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3850337} normal block at 0x000002B677FBF360, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3850326} normal block at 0x000002B677FBED60, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3850315} normal block at 0x000002B677FBF240, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3850304} normal block at 0x000002B677FBF000, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3850273} normal block at 0x000002B677D907D0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3850262} normal block at 0x000002B6762EDEE0, 255 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) : {3850259} normal block at 0x000002B6762FF840, 8 bytes long.
 Data: <  gv&#182;   > 00 00 67 76 B6 02 00 00 
{3849452} normal block at 0x000002B6762EE8E0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848648} normal block at 0x000002B6762FF930, 8 bytes long.
 Data: <&#224; &#252;w&#182;   > E0 11 FC 77 B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B6762EDDA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B6762E9240, 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 0x000002B6762FF1B0, 16 bytes long.
 Data: <&#168;&#254;/v&#182;           > A8 FE 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B6762FFAC0, 16 bytes long.
 Data: < &#254;/v&#182;           > 80 FE 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B6762F9C20, 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 0x000002B6762FF340, 16 bytes long.
 Data: <X&#254;/v&#182;           > 58 FE 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B6762FF110, 16 bytes long.
 Data: <0&#254;/v&#182;           > 30 FE 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B6762FF570, 16 bytes long.
 Data: < &#254;/v&#182;           > 08 FE 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B6762FF9D0, 16 bytes long.
 Data: <&#224;&#253;/v&#182;           > E0 FD 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B6762FB570, 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 0x000002B6762FF7F0, 16 bytes long.
 Data: <h&#139;.v&#182;           > 68 8B 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B6762F9B60, 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 0x000002B6762FF520, 16 bytes long.
 Data: <@&#139;.v&#182;           > 40 8B 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B6762FFB10, 16 bytes long.
 Data: < &#139;.v&#182;           > 18 8B 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B6762FECB0, 16 bytes long.
 Data: <&#240;&#138;.v&#182;           > F0 8A 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B6762FF160, 16 bytes long.
 Data: <&#200;&#138;.v&#182;           > C8 8A 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B6762FEFD0, 16 bytes long.
 Data: <&#160;&#138;.v&#182;           > A0 8A 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B6762FEC10, 16 bytes long.
 Data: <x&#138;.v&#182;           > 78 8A 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B6762F9B00, 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 0x000002B6762FF890, 16 bytes long.
 Data: <P&#138;.v&#182;           > 50 8A 2E 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B6762E8A50, 320 bytes long.
 Data: < &#248;/v&#182;    &#155;/v&#182;   > 90 F8 2F 76 B6 02 00 00 00 9B 2F 76 B6 02 00 00 
{278} normal block at 0x000002B6762FED50, 16 bytes long.
 Data: <&#192;&#253;/v&#182;           > C0 FD 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B6762FF7A0, 16 bytes long.
 Data: < &#253;/v&#182;           > 98 FD 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B6762F9AA0, 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 0x000002B6762FF610, 16 bytes long.
 Data: <p&#253;/v&#182;           > 70 FD 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B6762F9560, 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 0x000002B6762FF480, 16 bytes long.
 Data: <&#184;&#252;/v&#182;           > B8 FC 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B6762FF8E0, 16 bytes long.
 Data: < &#252;/v&#182;           > 90 FC 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B6762FF0C0, 16 bytes long.
 Data: <h&#252;/v&#182;           > 68 FC 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B6762FFA20, 16 bytes long.
 Data: <@&#252;/v&#182;           > 40 FC 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B6762FF4D0, 16 bytes long.
 Data: < &#252;/v&#182;           > 18 FC 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B6762FEC60, 16 bytes long.
 Data: <&#240;&#251;/v&#182;           > F0 FB 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B6762FF070, 16 bytes long.
 Data: <&#192;&#175;/v&#182;           > C0 AF 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B6762FAFC0, 40 bytes long.
 Data: <p&#240;/v&#182;   &#208; &#217;w&#182;   > 70 F0 2F 76 B6 02 00 00 D0 07 D9 77 B6 02 00 00 
{264} normal block at 0x000002B6762FED00, 16 bytes long.
 Data: <&#208;&#251;/v&#182;           > D0 FB 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B6762FF980, 16 bytes long.
 Data: <&#168;&#251;/v&#182;           > A8 FB 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B6762F9500, 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 0x000002B6762FEDA0, 16 bytes long.
 Data: < &#251;/v&#182;           > 80 FB 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B6762FFB80, 992 bytes long.
 Data: <&#160;&#237;/v&#182;    &#149;/v&#182;   > A0 ED 2F 76 B6 02 00 00 00 95 2F 76 B6 02 00 00 
{96} normal block at 0x000002B6762F9980, 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 0x000002B6762EC730, 16 bytes long.
 Data: < &#181;/v&#182;           > 00 B5 2F 76 B6 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002B6762FB500, 40 bytes long.
 Data: <0&#199;.v&#182;     /v&#182;   > 30 C7 2E 76 B6 02 00 00 80 99 2F 76 B6 02 00 00 
{73} normal block at 0x000002B6762EBA60, 16 bytes long.
 Data: < &#234;&#241;]&#247;           > 80 EA F1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B6762EC690, 16 bytes long.
 Data: <@&#233;&#241;]&#247;           > 40 E9 F1 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B6762EBF60, 16 bytes long.
 Data: <&#248;W&#238;]&#247;           > F8 57 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B6762EC640, 16 bytes long.
 Data: <&#216;W&#238;]&#247;           > D8 57 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B6762EC550, 16 bytes long.
 Data: <P &#238;]&#247;           > 50 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B6762EC4B0, 16 bytes long.
 Data: <0 &#238;]&#247;           > 30 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B6762EBD30, 16 bytes long.
 Data: <&#224; &#238;]&#247;           > E0 02 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B6762EB9C0, 16 bytes long.
 Data: <  &#238;]&#247;           > 10 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B6762EBD80, 16 bytes long.
 Data: <p &#238;]&#247;           > 70 04 EE 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B6762EC190, 16 bytes long.
 Data: < &#192;&#236;]&#247;           > 18 C0 EC 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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