Task 38610458

Name MCL1_A34_A04_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND8423_1
Workunit 31561987
Created 15 Apr 2026, 10:04:34 UTC
Sent 15 Apr 2026, 10:05:00 UTC
Report deadline 20 Apr 2026, 10:05:00 UTC
Received 15 Apr 2026, 19:31:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649126
Run time 2 hours 36 min
CPU time 2 hours 32 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.30 MB
Peak swap size 5.12 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:55:49 (8220): wrapper (7.9.26016): starting
12:55:49 (8220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
12:55:50 (8220): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:55:50 (8220): 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\2\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\2\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
15:30:50 (8220): C:/Windows/system32/cmd.exe exited; CPU time 9138.953125
15:30:50 (8220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 127854373 bytes.
Dumping objects ->
{3835272} normal block at 0x000002088FF5CC40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002088FF5C540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000002088E2948E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x000002088E294870, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002088E2945D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000002088FFA7CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002088E281830, 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) : {3835183} normal block at 0x000002088E28D900, 8 bytes long.
 Data: <   &#142;    > 00 00 8D 8E 08 02 00 00 
{3834574} normal block at 0x000002088E281FB0, 255 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 0x000002088E28D5E0, 8 bytes long.
 Data: <P&#214;'&#142;    > 50 D6 27 8E 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002088E281470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002088E27EE30, 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 0x000002088E295800, 16 bytes long.
 Data: <(b)&#142;            > 28 62 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002088E295710, 16 bytes long.
 Data: < b)&#142;            > 00 62 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002088E2903F0, 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 0x000002088E295300, 16 bytes long.
 Data: <&#216;a)&#142;            > D8 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002088E295B70, 16 bytes long.
 Data: <&#176;a)&#142;            > B0 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002088E2956C0, 16 bytes long.
 Data: < a)&#142;            > 88 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002088E295B20, 16 bytes long.
 Data: <`a)&#142;            > 60 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002088E294480, 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 0x000002088E295940, 16 bytes long.
 Data: <  (&#142;            > 08 00 28 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002088E290330, 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 0x000002088E295670, 16 bytes long.
 Data: <&#224;&#255;'&#142;            > E0 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002088E295DF0, 16 bytes long.
 Data: <&#184;&#255;'&#142;            > B8 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002088E2955D0, 16 bytes long.
 Data: < &#255;'&#142;            > 90 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002088E295120, 16 bytes long.
 Data: <h&#255;'&#142;            > 68 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002088E295A30, 16 bytes long.
 Data: <@&#255;'&#142;            > 40 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002088E295BC0, 16 bytes long.
 Data: < &#255;'&#142;            > 18 FF 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002088E290C90, 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 0x000002088E295CB0, 16 bytes long.
 Data: <&#240;&#254;'&#142;            > F0 FE 27 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002088E27FEF0, 320 bytes long.
 Data: <&#176;\)&#142;      )&#142;    > B0 5C 29 8E 08 02 00 00 90 0C 29 8E 08 02 00 00 
{273} normal block at 0x000002088E2958A0, 16 bytes long.
 Data: <@a)&#142;            > 40 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002088E2953A0, 16 bytes long.
 Data: < a)&#142;            > 18 61 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002088E290930, 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 0x000002088E2954E0, 16 bytes long.
 Data: <&#240;`)&#142;            > F0 60 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002088E290750, 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 0x000002088E295030, 16 bytes long.
 Data: <8`)&#142;            > 38 60 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002088E295760, 16 bytes long.
 Data: < `)&#142;            > 10 60 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002088E295490, 16 bytes long.
 Data: <&#232;_)&#142;            > E8 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002088E2952B0, 16 bytes long.
 Data: <&#192;_)&#142;            > C0 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002088E2958F0, 16 bytes long.
 Data: < _)&#142;            > 98 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002088E295620, 16 bytes long.
 Data: <p_)&#142;            > 70 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002088E295530, 16 bytes long.
 Data: <@F)&#142;            > 40 46 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002088E294640, 40 bytes long.
 Data: <0U)&#142;    &#240;|&#250;     > 30 55 29 8E 08 02 00 00 F0 7C FA 8F 08 02 00 00 
{259} normal block at 0x000002088E295350, 16 bytes long.
 Data: <P_)&#142;            > 50 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002088E295580, 16 bytes long.
 Data: <(_)&#142;            > 28 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002088E290BD0, 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 0x000002088E295080, 16 bytes long.
 Data: < _)&#142;            > 00 5F 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002088E295F00, 992 bytes long.
 Data: < P)&#142;    &#208; )&#142;    > 80 50 29 8E 08 02 00 00 D0 0B 29 8E 08 02 00 00 
{91} normal block at 0x000002088E290E10, 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 0x000002088E28D8B0, 16 bytes long.
 Data: <  )&#142;            > 10 02 29 8E 08 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002088E290210, 40 bytes long.
 Data: <&#176;&#216;(&#142;      )&#142;    > B0 D8 28 8E 08 02 00 00 10 0E 29 8E 08 02 00 00 
{68} normal block at 0x000002088E28D7C0, 16 bytes long.
 Data: < &#234;&#210;&#130;&#247;           > 80 EA D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002088E28D270, 16 bytes long.
 Data: <@&#233;&#210;&#130;&#247;           > 40 E9 D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002088E28CCD0, 16 bytes long.
 Data: <&#248;W&#207;&#130;&#247;           > F8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002088E28CB90, 16 bytes long.
 Data: <&#216;W&#207;&#130;&#247;           > D8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002088E28D450, 16 bytes long.
 Data: <P &#207;&#130;&#247;           > 50 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002088E28CE60, 16 bytes long.
 Data: <0 &#207;&#130;&#247;           > 30 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002088E28D720, 16 bytes long.
 Data: <&#224; &#207;&#130;&#247;           > E0 02 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002088E28D400, 16 bytes long.
 Data: <  &#207;&#130;&#247;           > 10 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002088E28D590, 16 bytes long.
 Data: <p &#207;&#130;&#247;           > 70 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002088E28D220, 16 bytes long.
 Data: < &#192;&#205;&#130;&#247;           > 18 C0 CD 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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