Task 38636394

Name MCL1_RE_A39_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND4716_3
Workunit 31584372
Created 29 Apr 2026, 4:16:00 UTC
Sent 29 Apr 2026, 4:16:01 UTC
Report deadline 4 May 2026, 4:16:01 UTC
Received 29 Apr 2026, 23:09:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 35 min 38 sec
CPU time 4 hours 14 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.03 MB
Peak swap size 12.75 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:31:57 (24752): wrapper (7.9.26016): starting
20:31:57 (24752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A03_0.pdb
QB_A39_A03_0.xml
QB_A39_A03.inpcrd
QB_A39_A03_input.yaml
QB_A39_A03.pdb
QB_A39_A03.prmtop
QB_A39_A03_sys.xml
run.bat
run.sh
20:31:58 (24752): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:31:58 (24752): 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:\Boinc\005\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:\Boinc\005\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
01:08:39 (24752): C:/Windows/system32/cmd.exe exited; CPU time 15249.968750
01:08:39 (24752): 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: 502572571 bytes.
Dumping objects ->
{3835542} normal block at 0x0000028FE6016420, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000028FE7D92B20, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x0000028FE7D92880, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x0000028FE7D92280, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x0000028FE7D93300, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x0000028FE6016110, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x0000028FE605F990, 140 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) : {3835453} normal block at 0x0000028FE600F1D0, 8 bytes long.
 Data: <  &#253;&#229;    > 00 00 FD E5 8F 02 00 00 
{3834677} normal block at 0x0000028FE605FB30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000028FE600F630, 8 bytes long.
 Data: <&#208;&#229;&#197;&#231;    > D0 E5 C5 E7 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000028FE6002140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028FE60036D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000028FE6017020, 16 bytes long.
 Data: <Hz &#230;            > 48 7A 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028FE6017520, 16 bytes long.
 Data: < z &#230;            > 20 7A 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028FE6012D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000028FE6016BC0, 16 bytes long.
 Data: <&#248;y &#230;            > F8 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028FE6017250, 16 bytes long.
 Data: <&#208;y &#230;            > D0 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028FE6016B70, 16 bytes long.
 Data: <&#168;y &#230;            > A8 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FE6016B20, 16 bytes long.
 Data: < y &#230;            > 80 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028FE6016180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000028FE6016AD0, 16 bytes long.
 Data: <&#168;  &#230;            > A8 05 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028FE6012790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000028FE6016990, 16 bytes long.
 Data: <   &#230;            > 80 05 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028FE6017430, 16 bytes long.
 Data: <X  &#230;            > 58 05 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028FE6016940, 16 bytes long.
 Data: <0  &#230;            > 30 05 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028FE6016D50, 16 bytes long.
 Data: <   &#230;            > 08 05 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028FE6016D00, 16 bytes long.
 Data: <&#224;  &#230;            > E0 04 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028FE6016A80, 16 bytes long.
 Data: <&#184;  &#230;            > B8 04 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028FE60121F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000028FE6016DF0, 16 bytes long.
 Data: <   &#230;            > 90 04 00 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028FE6000490, 320 bytes long.
 Data: <&#240;m &#230;    &#240;! &#230;    > F0 6D 01 E6 8F 02 00 00 F0 21 01 E6 8F 02 00 00 
{270} normal block at 0x0000028FE6016FD0, 16 bytes long.
 Data: <`y &#230;            > 60 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028FE6016760, 16 bytes long.
 Data: <8y &#230;            > 38 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028FE60128B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000028FE6017200, 16 bytes long.
 Data: < y &#230;            > 10 79 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028FE6012E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000028FE6016CB0, 16 bytes long.
 Data: <Xx &#230;            > 58 78 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028FE60172F0, 16 bytes long.
 Data: <0x &#230;            > 30 78 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028FE60168A0, 16 bytes long.
 Data: < x &#230;            > 08 78 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028FE60170C0, 16 bytes long.
 Data: <&#224;w &#230;            > E0 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028FE6016DA0, 16 bytes long.
 Data: <&#184;w &#230;            > B8 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028FE60173E0, 16 bytes long.
 Data: < w &#230;            > 90 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028FE6017390, 16 bytes long.
 Data: <@c &#230;            > 40 63 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028FE6016340, 40 bytes long.
 Data: < s &#230;     a &#230;    > 90 73 01 E6 8F 02 00 00 10 61 01 E6 8F 02 00 00 
{256} normal block at 0x0000028FE60168F0, 16 bytes long.
 Data: <pw &#230;            > 70 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028FE6016F30, 16 bytes long.
 Data: <Hw &#230;            > 48 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028FE6012610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000028FE6016850, 16 bytes long.
 Data: < w &#230;            > 20 77 01 E6 8F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028FE6017720, 992 bytes long.
 Data: <Ph &#230;     & &#230;    > 50 68 01 E6 8F 02 00 00 10 26 01 E6 8F 02 00 00 
{88} normal block at 0x0000028FE6011F50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000028FE600F450, 16 bytes long.
 Data: <&#240;&#209;&#255;&#229;            > F0 D1 FF E5 8F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000028FE5FFD1F0, 40 bytes long.
 Data: <P&#244; &#230;    P  &#230;    > 50 F4 00 E6 8F 02 00 00 50 1F 01 E6 8F 02 00 00 
{65} normal block at 0x0000028FE600ECD0, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028FE600F6D0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028FE600F360, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028FE600F720, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028FE600EF00, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028FE600ED20, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028FE600EB90, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028FE600F180, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028FE600EB40, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028FE600E960, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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