Task 38608689

Name MCL1_A13_A22_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND4969_0
Workunit 31561921
Created 14 Apr 2026, 17:46:13 UTC
Sent 14 Apr 2026, 17:46:24 UTC
Report deadline 19 Apr 2026, 17:46:24 UTC
Received 14 Apr 2026, 22:49:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 4 hours 59 min 29 sec
CPU time 4 hours 24 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 424.16 MB
Peak swap size 3.41 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
13:51:10 (19372): wrapper (7.9.26016): starting
13:51:10 (19372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
13:51:12 (19372): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:12 (19372): 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
18:48:51 (19372): C:/Windows/system32/cmd.exe exited; CPU time 15862.140625
18:48:51 (19372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 185741904 bytes.
Dumping objects ->
{3835302} normal block at 0x0000020F52907690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000020F52907E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000020F529080A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000020F52908030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000020F52907D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000020F52913650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000020F528CD260, 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) : {3835213} normal block at 0x0000020F50DCAA30, 8 bytes long.
 Data: <  &#217;P    > 00 00 D9 50 0F 02 00 00 
{3834569} normal block at 0x0000020F528CD9E0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020F50DCB160, 8 bytes long.
 Data: <`&#235;&#234;P    > 60 EB EA 50 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020F50DD4130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F50DBB6A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020F50DD5350, 16 bytes long.
 Data: < e&#221;P            > 18 65 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F50DD5F30, 16 bytes long.
 Data: <&#240;d&#221;P            > F0 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F50DD0DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020F50DD5E40, 16 bytes long.
 Data: <&#200;d&#221;P            > C8 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F50DD5440, 16 bytes long.
 Data: <&#160;d&#221;P            > A0 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F50DD5490, 16 bytes long.
 Data: <xd&#221;P            > 78 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F50DD5DA0, 16 bytes long.
 Data: <Pd&#221;P            > 50 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F50DCF970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020F50DD5260, 16 bytes long.
 Data: < \&#219;P            > 18 5C DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F50DD1430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020F50DD5C10, 16 bytes long.
 Data: <&#240;[&#219;P            > F0 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F50DD5F80, 16 bytes long.
 Data: <&#200;[&#219;P            > C8 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F50DD5B70, 16 bytes long.
 Data: <&#160;[&#219;P            > A0 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F50DD53F0, 16 bytes long.
 Data: <x[&#219;P            > 78 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F50DD50D0, 16 bytes long.
 Data: <P[&#219;P            > 50 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F50DD5AD0, 16 bytes long.
 Data: <([&#219;P            > 28 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F50DD1550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020F50DD5D50, 16 bytes long.
 Data: < [&#219;P            > 00 5B DB 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F50DB5B00, 320 bytes long.
 Data: <P]&#221;P    P &#221;P    > 50 5D DD 50 0F 02 00 00 50 15 DD 50 0F 02 00 00 
{273} normal block at 0x0000020F50DD58F0, 16 bytes long.
 Data: <0d&#221;P            > 30 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F50DD5DF0, 16 bytes long.
 Data: < d&#221;P            > 08 64 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F50DD11F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020F50DD5C60, 16 bytes long.
 Data: <&#224;c&#221;P            > E0 63 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F50DD0C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020F50DD5D00, 16 bytes long.
 Data: <(c&#221;P            > 28 63 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F50DD51C0, 16 bytes long.
 Data: < c&#221;P            > 00 63 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F50DD5210, 16 bytes long.
 Data: <&#216;b&#221;P            > D8 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F50DD5A80, 16 bytes long.
 Data: <&#176;b&#221;P            > B0 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F50DD56C0, 16 bytes long.
 Data: < b&#221;P            > 88 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F50DD5850, 16 bytes long.
 Data: <`b&#221;P            > 60 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F50DD52B0, 16 bytes long.
 Data: < &#248;&#220;P            > 20 F8 DC 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F50DCF820, 40 bytes long.
 Data: <&#176;R&#221;P    P6&#145;R    > B0 52 DD 50 0F 02 00 00 50 36 91 52 0F 02 00 00 
{259} normal block at 0x0000020F50DD59E0, 16 bytes long.
 Data: <@b&#221;P            > 40 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F50DD5800, 16 bytes long.
 Data: < b&#221;P            > 18 62 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F50DD0D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020F50DD5760, 16 bytes long.
 Data: <&#240;a&#221;P            > F0 61 DD 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020F50DD61F0, 992 bytes long.
 Data: <`W&#221;P    p &#221;P    > 60 57 DD 50 0F 02 00 00 70 0D DD 50 0F 02 00 00 
{91} normal block at 0x0000020F50DD0B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020F50DCB1B0, 16 bytes long.
 Data: <&#240;&#252;&#220;P            > F0 FC DC 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020F50DCFCF0, 40 bytes long.
 Data: <&#176;&#177;&#220;P    0 &#221;P    > B0 B1 DC 50 0F 02 00 00 30 0B DD 50 0F 02 00 00 
{68} normal block at 0x0000020F50DCB0C0, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F50DCB3E0, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F50DCB390, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F50DCADA0, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F50DCABC0, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F50DCB480, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F50DCB200, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F50DCB070, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F50DCA7B0, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F50DCAEE0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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