Task 38611333

Name MCL1_A24_A14_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND3634_0
Workunit 31564090
Created 15 Apr 2026, 18:35:15 UTC
Sent 15 Apr 2026, 18:35:25 UTC
Report deadline 20 Apr 2026, 18:35:25 UTC
Received 16 Apr 2026, 3:15:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 2 hours 18 min 22 sec
CPU time 2 hours 11 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.68 MB
Peak swap size 8.13 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:58:02 (12272): wrapper (7.9.26016): starting
02:58:02 (12272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
02:58:03 (12272): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:58:03 (12272): 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 'D:\Boinc\Data\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 'D:\Boinc\Data\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
05:14:41 (12272): C:/Windows/system32/cmd.exe exited; CPU time 7904.265625
05:14:41 (12272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 146011003 bytes.
Dumping objects ->
{3835280} normal block at 0x0000023A7DD8CB80, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000023A7DE25860, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000023A7DE25440, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000023A7DE25800, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000023A7DE25FE0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000023A7DD8C4F0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000023A7C06CDE0, 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) : {3835191} normal block at 0x0000023A7C00D860, 8 bytes long.
 Data: <  N|:   > 00 00 4E 7C 3A 02 00 00 
{3834568} normal block at 0x0000023A7C06D120, 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 0x0000023A7C00D4F0, 8 bytes long.
 Data: <&#176;&#216;&#255;{:   > B0 D8 FF 7B 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A7C001240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023A7C001B30, 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 0x0000023A7C016130, 16 bytes long.
 Data: <xi |:           > 78 69 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A7C015780, 16 bytes long.
 Data: <Pi |:           > 50 69 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023A7C010D50, 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 0x0000023A7C015DC0, 16 bytes long.
 Data: <(i |:           > 28 69 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A7C0160E0, 16 bytes long.
 Data: < i |:           > 00 69 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A7C0164A0, 16 bytes long.
 Data: <&#216;h |:           > D8 68 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A7C016220, 16 bytes long.
 Data: <&#176;h |:           > B0 68 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A7C013B20, 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 0x0000023A7C0161D0, 16 bytes long.
 Data: < &#239;&#255;{:           > 98 EF FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A7C011050, 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 0x0000023A7C016090, 16 bytes long.
 Data: <p&#239;&#255;{:           > 70 EF FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A7C016400, 16 bytes long.
 Data: <H&#239;&#255;{:           > 48 EF FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A7C016180, 16 bytes long.
 Data: < &#239;&#255;{:           > 20 EF FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A7C015AA0, 16 bytes long.
 Data: <&#248;&#238;&#255;{:           > F8 EE FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A7C015960, 16 bytes long.
 Data: <&#208;&#238;&#255;{:           > D0 EE FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A7C0163B0, 16 bytes long.
 Data: <&#168;&#238;&#255;{:           > A8 EE FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A7C011650, 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 0x0000023A7C0158C0, 16 bytes long.
 Data: < &#238;&#255;{:           > 80 EE FF 7B 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A7BFFEE80, 320 bytes long.
 Data: <&#192;X |:   P  |:   > C0 58 01 7C 3A 02 00 00 50 16 01 7C 3A 02 00 00 
{274} normal block at 0x0000023A7C015A00, 16 bytes long.
 Data: < h |:           > 90 68 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A7C016310, 16 bytes long.
 Data: <hh |:           > 68 68 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A7C010F30, 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 0x0000023A7C0159B0, 16 bytes long.
 Data: <@h |:           > 40 68 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A7C010930, 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 0x0000023A7C015B40, 16 bytes long.
 Data: < g |:           > 88 67 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A7C015E10, 16 bytes long.
 Data: <`g |:           > 60 67 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A7C015F00, 16 bytes long.
 Data: <8g |:           > 38 67 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A7C016040, 16 bytes long.
 Data: < g |:           > 10 67 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A7C0156E0, 16 bytes long.
 Data: <&#232;f |:           > E8 66 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A7C016360, 16 bytes long.
 Data: <&#192;f |:           > C0 66 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A7C015F50, 16 bytes long.
 Data: <&#240;8 |:           > F0 38 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A7C0138F0, 40 bytes long.
 Data: <P_ |:   &#240;&#196;&#216;}:   > 50 5F 01 7C 3A 02 00 00 F0 C4 D8 7D 3A 02 00 00 
{260} normal block at 0x0000023A7C0162C0, 16 bytes long.
 Data: <&#160;f |:           > A0 66 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A7C015910, 16 bytes long.
 Data: <xf |:           > 78 66 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A7C011830, 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 0x0000023A7C015B90, 16 bytes long.
 Data: <Pf |:           > 50 66 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A7C016650, 992 bytes long.
 Data: < [ |:   0  |:   > 90 5B 01 7C 3A 02 00 00 30 18 01 7C 3A 02 00 00 
{92} normal block at 0x0000023A7C0116B0, 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 0x0000023A7C00DF90, 16 bytes long.
 Data: <&#176;: |:           > B0 3A 01 7C 3A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023A7C013AB0, 40 bytes long.
 Data: < &#223; |:   &#176;  |:   > 90 DF 00 7C 3A 02 00 00 B0 16 01 7C 3A 02 00 00 
{69} normal block at 0x0000023A7C00D5E0, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023A7C00D360, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023A7C00DA40, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A7C00D0E0, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A7C00D4A0, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A7C00D810, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A7C00D9F0, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A7C00DD10, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A7C00DB30, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A7C00D680, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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