Task 38624413

Name MCL1_A27_A40_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND1630_1
Workunit 31572380
Created 22 Apr 2026, 22:39:37 UTC
Sent 22 Apr 2026, 22:39:42 UTC
Report deadline 27 Apr 2026, 22:39:42 UTC
Received 23 Apr 2026, 12:36:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 3 hours 14 min 38 sec
CPU time 3 hours 10 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.55 MB
Peak swap size 8.06 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:23:12 (30872): wrapper (7.9.26016): starting
11:23:12 (30872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
11:23:13 (30872): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:13 (30872): 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
14:36:48 (30872): C:/Windows/system32/cmd.exe exited; CPU time 11424.406250
14:36:48 (30872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 215031903 bytes.
Dumping objects ->
{3835342} normal block at 0x00000211765B4520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x00000211765B49F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000211765B4600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x00000211765B4980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000211747A6270, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000021176527DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000002117653E480, 100 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) : {3835253} normal block at 0x000002117479E3D0, 8 bytes long.
 Data: <  1v    > 00 00 31 76 11 02 00 00 
{3834590} normal block at 0x000002117653D1C0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002117479E330, 8 bytes long.
 Data: <P&#215;xt    > 50 D7 78 74 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021174790A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021174791C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000211747A7070, 16 bytes long.
 Data: <&#216;vzt            > D8 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211747A6DF0, 16 bytes long.
 Data: <&#176;vzt            > B0 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211747A1F60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000211747A6580, 16 bytes long.
 Data: < vzt            > 88 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211747A6CB0, 16 bytes long.
 Data: <`vzt            > 60 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211747A6AD0, 16 bytes long.
 Data: <8vzt            > 38 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000211747A6530, 16 bytes long.
 Data: < vzt            > 10 76 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211747A5E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000211747A6A30, 16 bytes long.
 Data: <  zt            > 18 17 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211747A21A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000211747A72F0, 16 bytes long.
 Data: <&#240; zt            > F0 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211747A6990, 16 bytes long.
 Data: <&#200; zt            > C8 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211747A64E0, 16 bytes long.
 Data: <&#160; zt            > A0 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211747A7340, 16 bytes long.
 Data: <x zt            > 78 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211747A69E0, 16 bytes long.
 Data: <P zt            > 50 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000211747A63F0, 16 bytes long.
 Data: <( zt            > 28 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211747A2140, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x00000211747A6D00, 16 bytes long.
 Data: <  zt            > 00 16 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211747A1600, 320 bytes long.
 Data: < mzt    @!zt    > 00 6D 7A 74 11 02 00 00 40 21 7A 74 11 02 00 00 
{272} normal block at 0x00000211747A71B0, 16 bytes long.
 Data: <&#240;uzt            > F0 75 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000211747A6F30, 16 bytes long.
 Data: <&#200;uzt            > C8 75 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000211747A2320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000211747A65D0, 16 bytes long.
 Data: <&#160;uzt            > A0 75 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211747A1AE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000211747A6F80, 16 bytes long.
 Data: <&#232;tzt            > E8 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211747A68A0, 16 bytes long.
 Data: <&#192;tzt            > C0 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211747A72A0, 16 bytes long.
 Data: < tzt            > 98 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211747A7200, 16 bytes long.
 Data: <ptzt            > 70 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211747A6A80, 16 bytes long.
 Data: <Htzt            > 48 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000211747A6440, 16 bytes long.
 Data: < tzt            > 20 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211747A6D50, 16 bytes long.
 Data: <&#240;^zt            > F0 5E 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000211747A5EF0, 40 bytes long.
 Data: <Pmzt    &#160;}Rv    > 50 6D 7A 74 11 02 00 00 A0 7D 52 76 11 02 00 00 
{258} normal block at 0x00000211747A6490, 16 bytes long.
 Data: < tzt            > 00 74 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000211747A6850, 16 bytes long.
 Data: <&#216;szt            > D8 73 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000211747A2380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000211747A6EE0, 16 bytes long.
 Data: <&#176;szt            > B0 73 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000211747A73B0, 992 bytes long.
 Data: <&#224;nzt     #zt    > E0 6E 7A 74 11 02 00 00 80 23 7A 74 11 02 00 00 
{90} normal block at 0x00000211747A2200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002117479EC90, 16 bytes long.
 Data: < ^zt            > 10 5E 7A 74 11 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000211747A5E10, 40 bytes long.
 Data: < &#236;yt     "zt    > 90 EC 79 74 11 02 00 00 00 22 7A 74 11 02 00 00 
{67} normal block at 0x000002117479E6A0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002117479E2E0, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002117479EBF0, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002117479EB00, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002117479E600, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002117479ED80, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002117479EBA0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002117479EE20, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002117479E380, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002117479EA60, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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