Task 38630023

Name MCL1_RE_A24_A20_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6533_4
Workunit 31577468
Created 25 Apr 2026, 9:41:17 UTC
Sent 25 Apr 2026, 9:41:23 UTC
Report deadline 30 Apr 2026, 9:41:23 UTC
Received 25 Apr 2026, 14:32:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638742
Run time 4 hours 38 min 28 sec
CPU time 4 hours 38 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,330.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 427.13 MB
Peak swap size 5.01 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:43:33 (10808): wrapper (7.9.26016): starting
05:43:33 (10808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A20_0.pdb
QB_A24_A20_0.xml
QB_A24_A20.inpcrd
QB_A24_A20_input.yaml
QB_A24_A20.pdb
QB_A24_A20.prmtop
QB_A24_A20_sys.xml
run.bat
run.sh
05:43:34 (10808): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:34 (10808): 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
10:31:28 (10808): C:/Windows/system32/cmd.exe exited; CPU time 16708.578125
10:31:28 (10808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 277628919 bytes.
Dumping objects ->
{3835279} normal block at 0x00000198BA764950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000198BA764870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000198BA7649C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000198BA764E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000198BA764DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000198BC3B9DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835191} normal block at 0x00000198BA75D640, 8 bytes long.
 Data: <  p&#186;    > 00 00 70 BA 98 01 00 00 
{3833957} normal block at 0x00000198BA75DDC0, 8 bytes long.
 Data: <&#224;&#215;t&#186;    > E0 D7 74 BA 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000198BA752450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000198BA74F830, 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 0x00000198BA766220, 16 bytes long.
 Data: <&#248;fv&#186;            > F8 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000198BA766360, 16 bytes long.
 Data: <&#208;fv&#186;            > D0 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000198BA7616C0, 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 0x00000198BA765F50, 16 bytes long.
 Data: <&#168;fv&#186;            > A8 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000198BA765E10, 16 bytes long.
 Data: < fv&#186;            > 80 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000198BA765CD0, 16 bytes long.
 Data: <Xfv&#186;            > 58 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000198BA766310, 16 bytes long.
 Data: <0fv&#186;            > 30 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000198BA7648E0, 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 0x00000198BA7662C0, 16 bytes long.
 Data: <( u&#186;            > 28 02 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000198BA761120, 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 0x00000198BA766270, 16 bytes long.
 Data: <  u&#186;            > 00 02 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000198BA766090, 16 bytes long.
 Data: <&#216; u&#186;            > D8 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000198BA765550, 16 bytes long.
 Data: <&#176; u&#186;            > B0 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000198BA7658C0, 16 bytes long.
 Data: <  u&#186;            > 88 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000198BA765F00, 16 bytes long.
 Data: <` u&#186;            > 60 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000198BA765A50, 16 bytes long.
 Data: <8 u&#186;            > 38 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000198BA760AC0, 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 0x00000198BA766130, 16 bytes long.
 Data: <  u&#186;            > 10 01 75 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000198BA750110, 320 bytes long.
 Data: <0av&#186;    &#192; v&#186;    > 30 61 76 BA 98 01 00 00 C0 0A 76 BA 98 01 00 00 
{274} normal block at 0x00000198BA765B90, 16 bytes long.
 Data: < fv&#186;            > 10 66 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000198BA765C80, 16 bytes long.
 Data: <&#232;ev&#186;            > E8 65 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000198BA760DC0, 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 0x00000198BA765D70, 16 bytes long.
 Data: <&#192;ev&#186;            > C0 65 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000198BA761660, 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 0x00000198BA765AA0, 16 bytes long.
 Data: < ev&#186;            > 08 65 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000198BA765C30, 16 bytes long.
 Data: <&#224;dv&#186;            > E0 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000198BA765870, 16 bytes long.
 Data: <&#184;dv&#186;            > B8 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000198BA765D20, 16 bytes long.
 Data: < dv&#186;            > 90 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000198BA765EB0, 16 bytes long.
 Data: <hdv&#186;            > 68 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000198BA765BE0, 16 bytes long.
 Data: <@dv&#186;            > 40 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000198BA7661D0, 16 bytes long.
 Data: <`Lv&#186;            > 60 4C 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000198BA764C60, 40 bytes long.
 Data: <&#208;av&#186;    &#192; ;&#188;    > D0 61 76 BA 98 01 00 00 C0 9D 3B BC 98 01 00 00 
{260} normal block at 0x00000198BA7660E0, 16 bytes long.
 Data: < dv&#186;            > 20 64 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000198BA765E60, 16 bytes long.
 Data: <&#248;cv&#186;            > F8 63 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000198BA760B80, 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 0x00000198BA765B40, 16 bytes long.
 Data: <&#208;cv&#186;            > D0 63 76 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000198BA7663D0, 992 bytes long.
 Data: <@[v&#186;      v&#186;    > 40 5B 76 BA 98 01 00 00 80 0B 76 BA 98 01 00 00 
{92} normal block at 0x00000198BA760E20, 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 0x00000198BA75D410, 16 bytes long.
 Data: <`&#229;t&#186;            > 60 E5 74 BA 98 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000198BA74E560, 40 bytes long.
 Data: < &#212;u&#186;      v&#186;    > 10 D4 75 BA 98 01 00 00 20 0E 76 BA 98 01 00 00 
{69} normal block at 0x00000198BA75D690, 16 bytes long.
 Data: < &#234;&#139;&#211;&#246;           > 80 EA 8B D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000198BA75DA00, 16 bytes long.
 Data: <@&#233;&#139;&#211;&#246;           > 40 E9 8B D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000198BA75D4B0, 16 bytes long.
 Data: <&#248;W &#211;&#246;           > F8 57 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000198BA75DA50, 16 bytes long.
 Data: <&#216;W &#211;&#246;           > D8 57 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000198BA75D050, 16 bytes long.
 Data: <P  &#211;&#246;           > 50 04 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000198BA75DD70, 16 bytes long.
 Data: <0  &#211;&#246;           > 30 04 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000198BA75D820, 16 bytes long.
 Data: <&#224;  &#211;&#246;           > E0 02 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000198BA75DB90, 16 bytes long.
 Data: <   &#211;&#246;           > 10 04 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000198BA75D5F0, 16 bytes long.
 Data: <p  &#211;&#246;           > 70 04 88 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000198BA75D550, 16 bytes long.
 Data: < &#192;&#134;&#211;&#246;           > 18 C0 86 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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