Task 38626577

Name MCL1_RE_A29_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4257_0
Workunit 31576672
Created 24 Apr 2026, 9:19:43 UTC
Sent 24 Apr 2026, 9:24:24 UTC
Report deadline 29 Apr 2026, 9:24:24 UTC
Received 24 Apr 2026, 12:03:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 19 min 34 sec
CPU time 2 hours 19 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,233.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.46 MB
Peak swap size 12.70 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:46:18 (44824): wrapper (7.9.26016): starting
11:46:18 (44824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
11:46:19 (44824): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:46:19 (44824): 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 'J:\BOINC\data\slots\29\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 'J:\BOINC\data\slots\29\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
14:02:28 (44824): C:/Windows/system32/cmd.exe exited; CPU time 8374.234375
14:02:28 (44824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 198445106 bytes.
Dumping objects ->
{3835584} normal block at 0x00000229EBDF62D0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835573} normal block at 0x00000229EDAE62A0, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835562} normal block at 0x00000229EDAE7380, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835551} normal block at 0x00000229EDAE7320, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835540} normal block at 0x00000229EDAE6540, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835509} normal block at 0x00000229EBDF6260, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835498} normal block at 0x00000229EDAAE750, 85 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) : {3835495} normal block at 0x00000229EBDE9F10, 8 bytes long.
 Data: <  &#214;&#235;)   > 00 00 D6 EB 29 02 00 00 
{3834715} normal block at 0x00000229EDAAF5B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x00000229EBDEAA00, 8 bytes long.
 Data: <p&#225;&#221;&#235;)   > 70 E1 DD EB 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000229EBDE20A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000229EBDE2380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x00000229EBDF7830, 16 bytes long.
 Data: < |&#223;&#235;)           > 18 7C DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000229EBDF7790, 16 bytes long.
 Data: <&#240;{&#223;&#235;)           > F0 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000229EBDF0E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x00000229EBDF6980, 16 bytes long.
 Data: <&#200;{&#223;&#235;)           > C8 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000229EBDF6A70, 16 bytes long.
 Data: <&#160;{&#223;&#235;)           > A0 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000229EBDF7100, 16 bytes long.
 Data: <x{&#223;&#235;)           > 78 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000229EBDF7740, 16 bytes long.
 Data: <P{&#223;&#235;)           > 50 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000229EBDF5D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x00000229EBDF7010, 16 bytes long.
 Data: <  &#222;&#235;)           > 88 08 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000229EBDF0990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x00000229EBDF76F0, 16 bytes long.
 Data: <` &#222;&#235;)           > 60 08 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000229EBDF6F70, 16 bytes long.
 Data: <8 &#222;&#235;)           > 38 08 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000229EBDF6FC0, 16 bytes long.
 Data: <  &#222;&#235;)           > 10 08 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000229EBDF77E0, 16 bytes long.
 Data: <&#232; &#222;&#235;)           > E8 07 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000229EBDF6930, 16 bytes long.
 Data: <&#192; &#222;&#235;)           > C0 07 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000229EBDF6E80, 16 bytes long.
 Data: <  &#222;&#235;)           > 98 07 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000229EBDF0D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x00000229EBDF7650, 16 bytes long.
 Data: <p &#222;&#235;)           > 70 07 DE EB 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229EBDE0770, 320 bytes long.
 Data: <Pv&#223;&#235;)   P &#223;&#235;)   > 50 76 DF EB 29 02 00 00 50 0D DF EB 29 02 00 00 
{290} normal block at 0x00000229EBDF6CF0, 16 bytes long.
 Data: <0{&#223;&#235;)           > 30 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000229EBDF75B0, 16 bytes long.
 Data: < {&#223;&#235;)           > 08 7B DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229EBDF0750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x00000229EBDF6C50, 16 bytes long.
 Data: <&#224;z&#223;&#235;)           > E0 7A DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229EBDF04B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x00000229EBDF7560, 16 bytes long.
 Data: <(z&#223;&#235;)           > 28 7A DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000229EBDF7060, 16 bytes long.
 Data: < z&#223;&#235;)           > 00 7A DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229EBDF6E30, 16 bytes long.
 Data: <&#216;y&#223;&#235;)           > D8 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229EBDF74C0, 16 bytes long.
 Data: <&#176;y&#223;&#235;)           > B0 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229EBDF72E0, 16 bytes long.
 Data: < y&#223;&#235;)           > 88 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229EBDF70B0, 16 bytes long.
 Data: <`y&#223;&#235;)           > 60 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229EBDF6DE0, 16 bytes long.
 Data: < d&#223;&#235;)           > 20 64 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000229EBDF6420, 40 bytes long.
 Data: <&#224;m&#223;&#235;)   `b&#223;&#235;)   > E0 6D DF EB 29 02 00 00 60 62 DF EB 29 02 00 00 
{276} normal block at 0x00000229EBDF6AC0, 16 bytes long.
 Data: <@y&#223;&#235;)           > 40 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229EBDF7290, 16 bytes long.
 Data: < y&#223;&#235;)           > 18 79 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229EBDF0930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x00000229EBDF6F20, 16 bytes long.
 Data: <&#240;x&#223;&#235;)           > F0 78 DF EB 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229EBDF78F0, 992 bytes long.
 Data: < o&#223;&#235;)   0	&#223;&#235;)   > 20 6F DF EB 29 02 00 00 30 09 DF EB 29 02 00 00 
{108} normal block at 0x00000229EBDF0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x00000229EBDEA870, 16 bytes long.
 Data: <@&#221;&#221;&#235;)           > 40 DD DD EB 29 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000229EBDDDD40, 40 bytes long.
 Data: <p&#168;&#222;&#235;)   p &#223;&#235;)   > 70 A8 DE EB 29 02 00 00 70 08 DF EB 29 02 00 00 
{85} normal block at 0x00000229EBDEA550, 16 bytes long.
 Data: < &#234;&#161; &#246;           > 80 EA A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000229EBDEA7D0, 16 bytes long.
 Data: <@&#233;&#161; &#246;           > 40 E9 A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000229EBDEA910, 16 bytes long.
 Data: <&#248;W&#158; &#246;           > F8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000229EBDEAB90, 16 bytes long.
 Data: <&#216;W&#158; &#246;           > D8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000229EBDEA320, 16 bytes long.
 Data: <P &#158; &#246;           > 50 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000229EBDEA050, 16 bytes long.
 Data: <0 &#158; &#246;           > 30 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000229EBDE9EC0, 16 bytes long.
 Data: <&#224; &#158; &#246;           > E0 02 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000229EBDEA410, 16 bytes long.
 Data: <  &#158; &#246;           > 10 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000229EBDEA640, 16 bytes long.
 Data: <p &#158; &#246;           > 70 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000229EBDEA3C0, 16 bytes long.
 Data: < &#192;&#156; &#246;           > 18 C0 9C 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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