Task 38602798

Name MCL1_A24_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND6645_0
Workunit 31557151
Created 10 Apr 2026, 7:18:19 UTC
Sent 10 Apr 2026, 7:18:26 UTC
Report deadline 15 Apr 2026, 7:18:26 UTC
Received 10 Apr 2026, 14:15:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640833
Run time 6 hours 57 min 21 sec
CPU time 6 hours 57 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.57 MB
Peak swap size 10.93 GB
Peak disk usage 3.66 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:19:59 (29260): wrapper (7.9.26016): starting
09:20:00 (29260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
09:20:01 (29260): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:01 (29260): 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\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 'C:\ProgramData\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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:15:24 (29260): C:/Windows/system32/cmd.exe exited; CPU time 25050.125000
16:15:24 (29260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 370563293 bytes.
Dumping objects ->
{3835195} normal block at 0x0000022011B89970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022011B65280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000022011B65210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000022011B653D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000022011B651A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x00000220138F7180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000022011B5D660, 8 bytes long.
 Data: <  &#243;     > 00 00 F3 11 20 02 00 00 
{3833957} normal block at 0x0000022011B5D430, 8 bytes long.
 Data: <p&#215;&#180;     > 70 D7 B4 11 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022011B50CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022011B52200, 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 0x0000022011B66310, 16 bytes long.
 Data: <hj&#182;             > 68 6A B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022011B65EB0, 16 bytes long.
 Data: <@j&#182;             > 40 6A B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022011B60C00, 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 0x0000022011B66130, 16 bytes long.
 Data: < j&#182;             > 18 6A B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022011B662C0, 16 bytes long.
 Data: <&#240;i&#182;             > F0 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022011B65C80, 16 bytes long.
 Data: <&#200;i&#182;             > C8 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022011B664F0, 16 bytes long.
 Data: <&#160;i&#182;             > A0 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022011B65050, 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 0x0000022011B66270, 16 bytes long.
 Data: < &#254;&#180;             > 98 FE B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022011B60A20, 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 0x0000022011B65AF0, 16 bytes long.
 Data: <p&#254;&#180;             > 70 FE B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022011B65BE0, 16 bytes long.
 Data: <H&#254;&#180;             > 48 FE B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022011B65C30, 16 bytes long.
 Data: < &#254;&#180;             > 20 FE B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022011B660E0, 16 bytes long.
 Data: <&#248;&#253;&#180;             > F8 FD B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022011B66360, 16 bytes long.
 Data: <&#208;&#253;&#180;             > D0 FD B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022011B65E10, 16 bytes long.
 Data: <&#168;&#253;&#180;             > A8 FD B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022011B61020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022011B65AA0, 16 bytes long.
 Data: < &#253;&#180;             > 80 FD B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022011B4FD80, 320 bytes long.
 Data: <&#160;Z&#182;       &#182;     > A0 5A B6 11 20 02 00 00 20 10 B6 11 20 02 00 00 
{274} normal block at 0x0000022011B66090, 16 bytes long.
 Data: < i&#182;             > 80 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022011B65780, 16 bytes long.
 Data: <Xi&#182;             > 58 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022011B60FC0, 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 0x0000022011B66220, 16 bytes long.
 Data: <0i&#182;             > 30 69 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022011B61920, 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 0x0000022011B664A0, 16 bytes long.
 Data: <xh&#182;             > 78 68 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022011B65A50, 16 bytes long.
 Data: <Ph&#182;             > 50 68 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022011B66400, 16 bytes long.
 Data: <(h&#182;             > 28 68 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022011B65F50, 16 bytes long.
 Data: < h&#182;             > 00 68 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022011B658C0, 16 bytes long.
 Data: <&#216;g&#182;             > D8 67 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022011B66450, 16 bytes long.
 Data: <&#176;g&#182;             > B0 67 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022011B657D0, 16 bytes long.
 Data: <pO&#182;             > 70 4F B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022011B64F70, 40 bytes long.
 Data: <&#208;W&#182;      q      > D0 57 B6 11 20 02 00 00 80 71 8F 13 20 02 00 00 
{260} normal block at 0x0000022011B66040, 16 bytes long.
 Data: < g&#182;             > 90 67 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022011B65DC0, 16 bytes long.
 Data: <hg&#182;             > 68 67 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022011B612C0, 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 0x0000022011B661D0, 16 bytes long.
 Data: <@g&#182;             > 40 67 B6 11 20 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022011B66740, 992 bytes long.
 Data: <&#208;a&#182;     &#192; &#182;     > D0 61 B6 11 20 02 00 00 C0 12 B6 11 20 02 00 00 
{92} normal block at 0x0000022011B61860, 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 0x0000022011B5DE30, 16 bytes long.
 Data: <&#160;&#227;&#180;             > A0 E3 B4 11 20 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022011B4E3A0, 40 bytes long.
 Data: <0&#222;&#181;     ` &#182;     > 30 DE B5 11 20 02 00 00 60 18 B6 11 20 02 00 00 
{69} normal block at 0x0000022011B5DD40, 16 bytes long.
 Data: < &#234; &#230;&#246;           > 80 EA 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022011B5DD90, 16 bytes long.
 Data: <@&#233; &#230;&#246;           > 40 E9 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022011B5D340, 16 bytes long.
 Data: <&#248;W&#154;&#230;&#246;           > F8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022011B5D980, 16 bytes long.
 Data: <&#216;W&#154;&#230;&#246;           > D8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022011B5E010, 16 bytes long.
 Data: <P &#154;&#230;&#246;           > 50 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022011B5D250, 16 bytes long.
 Data: <0 &#154;&#230;&#246;           > 30 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022011B5DA20, 16 bytes long.
 Data: <&#224; &#154;&#230;&#246;           > E0 02 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022011B5D2F0, 16 bytes long.
 Data: <  &#154;&#230;&#246;           > 10 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022011B5D3E0, 16 bytes long.
 Data: <p &#154;&#230;&#246;           > 70 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022011B5D200, 16 bytes long.
 Data: < &#192; &#230;&#246;           > 18 C0 98 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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