Task 38632021

Name MCL1_RE_A24_A28_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND1243_0
Workunit 31581004
Created 26 Apr 2026, 6:28:07 UTC
Sent 26 Apr 2026, 6:28:13 UTC
Report deadline 1 May 2026, 6:28:13 UTC
Received 26 Apr 2026, 10:24:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627437
Run time 3 hours 56 min 19 sec
CPU time 3 hours 58 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,908.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.77 MB
Peak swap size 12.46 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:29:21 (24480): wrapper (7.9.26016): starting
08:29:21 (24480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A28_0.pdb
QB_A24_A28_0.xml
QB_A24_A28.inpcrd
QB_A24_A28_input.yaml
QB_A24_A28.pdb
QB_A24_A28.prmtop
QB_A24_A28_sys.xml
run.bat
run.sh
08:29:22 (24480): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:29:22 (24480): 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\17\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\17\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
12:23:55 (24480): C:/Windows/system32/cmd.exe exited; CPU time 14284.734375
12:23:55 (24480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 225928181 bytes.
Dumping objects ->
{3835290} normal block at 0x0000020E6FBADB10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835279} normal block at 0x0000020E6DD85610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000020E6DD855A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835257} normal block at 0x0000020E6DD85530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000020E6DD854C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835215} normal block at 0x0000020E6FBF47A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000020E6DDDD030, 141 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) : {3835201} normal block at 0x0000020E6DD7DD10, 8 bytes long.
 Data: <  &#213;m    > 00 00 D5 6D 0E 02 00 00 
{3834572} normal block at 0x0000020E6DDDCF60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020E6DD7DA40, 8 bytes long.
 Data: <p&#215;&#214;m    > 70 D7 D6 6D 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020E6DD708E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E6DD71980, 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 0x0000020E6DD85CA0, 16 bytes long.
 Data: <&#200;k&#216;m            > C8 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E6DD85C00, 16 bytes long.
 Data: <&#160;k&#216;m            > A0 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E6DD81270, 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 0x0000020E6DD85B10, 16 bytes long.
 Data: <xk&#216;m            > 78 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E6DD85AC0, 16 bytes long.
 Data: <Pk&#216;m            > 50 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E6DD85A20, 16 bytes long.
 Data: <(k&#216;m            > 28 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020E6DD85C50, 16 bytes long.
 Data: < k&#216;m            > 00 6B D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E6DD857D0, 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 0x0000020E6DD86740, 16 bytes long.
 Data: <&#200;&#242;&#214;m            > C8 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E6DD815D0, 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 0x0000020E6DD85F20, 16 bytes long.
 Data: <&#160;&#242;&#214;m            > A0 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E6DD86560, 16 bytes long.
 Data: <x&#242;&#214;m            > 78 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E6DD85E30, 16 bytes long.
 Data: <P&#242;&#214;m            > 50 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E6DD85980, 16 bytes long.
 Data: <(&#242;&#214;m            > 28 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E6DD86470, 16 bytes long.
 Data: < &#242;&#214;m            > 00 F2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E6DD85B60, 16 bytes long.
 Data: <&#216;&#241;&#214;m            > D8 F1 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E6DD81750, 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 0x0000020E6DD85930, 16 bytes long.
 Data: <&#176;&#241;&#214;m            > B0 F1 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E6DD6F1B0, 320 bytes long.
 Data: <0Y&#216;m    P &#216;m    > 30 59 D8 6D 0E 02 00 00 50 17 D8 6D 0E 02 00 00 
{274} normal block at 0x0000020E6DD85D90, 16 bytes long.
 Data: <&#224;j&#216;m            > E0 6A D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E6DD86380, 16 bytes long.
 Data: <&#184;j&#216;m            > B8 6A D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E6DD813F0, 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 0x0000020E6DD85ED0, 16 bytes long.
 Data: < j&#216;m            > 90 6A D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E6DD80C10, 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 0x0000020E6DD866F0, 16 bytes long.
 Data: <&#216;i&#216;m            > D8 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E6DD866A0, 16 bytes long.
 Data: <&#176;i&#216;m            > B0 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E6DD858E0, 16 bytes long.
 Data: < i&#216;m            > 88 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E6DD86650, 16 bytes long.
 Data: <`i&#216;m            > 60 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020E6DD85BB0, 16 bytes long.
 Data: <8i&#216;m            > 38 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E6DD86600, 16 bytes long.
 Data: < i&#216;m            > 10 69 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020E6DD859D0, 16 bytes long.
 Data: <&#224;S&#216;m            > E0 53 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E6DD853E0, 40 bytes long.
 Data: <&#208;Y&#216;m    &#160;G&#191;o    > D0 59 D8 6D 0E 02 00 00 A0 47 BF 6F 0E 02 00 00 
{260} normal block at 0x0000020E6DD862E0, 16 bytes long.
 Data: <&#240;h&#216;m            > F0 68 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020E6DD85A70, 16 bytes long.
 Data: <&#200;h&#216;m            > C8 68 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E6DD80F70, 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 0x0000020E6DD864C0, 16 bytes long.
 Data: <&#160;h&#216;m            > A0 68 D8 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020E6DD868A0, 992 bytes long.
 Data: <&#192;d&#216;m    p &#216;m    > C0 64 D8 6D 0E 02 00 00 70 0F D8 6D 0E 02 00 00 
{92} normal block at 0x0000020E6DD810F0, 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 0x0000020E6DD7DE50, 16 bytes long.
 Data: <&#208;&#210;&#214;m            > D0 D2 D6 6D 0E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020E6DD6D2D0, 40 bytes long.
 Data: <P&#222;&#215;m    &#240; &#216;m    > 50 DE D7 6D 0E 02 00 00 F0 10 D8 6D 0E 02 00 00 
{69} normal block at 0x0000020E6DD7D810, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E6DD7D450, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E6DD7D310, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E6DD7D540, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E6DD7D270, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E6DD7D4A0, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E6DD7D9F0, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E6DD7D5E0, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020E6DD7D720, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020E6DD7D8B0, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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