Task 38614139

Name MCL1_A27_A40_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND2825_0
Workunit 31566525
Created 17 Apr 2026, 9:10:33 UTC
Sent 17 Apr 2026, 9:10:35 UTC
Report deadline 22 Apr 2026, 9:10:35 UTC
Received 18 Apr 2026, 4:02:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 22 min 40 sec
CPU time 3 hours 21 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.51 MB
Peak swap size 12.70 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:39:50 (35728): wrapper (7.9.26016): starting
02:39:50 (35728): 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
02:39:51 (35728): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:39:51 (35728): 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\004\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:\Boinc\004\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
06:01:53 (35728): C:/Windows/system32/cmd.exe exited; CPU time 12096.156250
06:01:53 (35728): 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: 385288579 bytes.
Dumping objects ->
{3835538} normal block at 0x000001AB4E261860, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001AB4FF82B00, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001AB4FF827A0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000001AB4FF82500, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001AB4FF82140, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001AB4E261E10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001AB4E2B0040, 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) : {3835449} normal block at 0x000001AB4E25F110, 8 bytes long.
 Data: <  uN&#171;   > 00 00 75 4E AB 01 00 00 
{3834673} normal block at 0x000001AB4E2B06C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001AB4E25EE40, 8 bytes long.
 Data: <pd&#252;O&#171;   > 70 64 FC 4F AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AB4E253B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AB4E2518A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001AB4E267950, 16 bytes long.
 Data: <x~&N&#171;           > 78 7E 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AB4E266D70, 16 bytes long.
 Data: <P~&N&#171;           > 50 7E 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AB4E262220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001AB4E267540, 16 bytes long.
 Data: <(~&N&#171;           > 28 7E 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AB4E267130, 16 bytes long.
 Data: < ~&N&#171;           > 00 7E 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AB4E2679A0, 16 bytes long.
 Data: <&#216;}&N&#171;           > D8 7D 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AB4E267040, 16 bytes long.
 Data: <&#176;}&N&#171;           > B0 7D 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AB4E261DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001AB4E267A40, 16 bytes long.
 Data: <  %N&#171;           > 18 1D 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AB4E262340, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001AB4E266FA0, 16 bytes long.
 Data: <&#240; %N&#171;           > F0 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AB4E267630, 16 bytes long.
 Data: <&#200; %N&#171;           > C8 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AB4E266D20, 16 bytes long.
 Data: <&#160; %N&#171;           > A0 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AB4E266EB0, 16 bytes long.
 Data: <x %N&#171;           > 78 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AB4E267090, 16 bytes long.
 Data: <P %N&#171;           > 50 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AB4E2670E0, 16 bytes long.
 Data: <( %N&#171;           > 28 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AB4E262DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001AB4E266CD0, 16 bytes long.
 Data: <  %N&#171;           > 00 1C 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AB4E251C00, 320 bytes long.
 Data: <&#208;l&N&#171;   &#192;-&N&#171;   > D0 6C 26 4E AB 01 00 00 C0 2D 26 4E AB 01 00 00 
{268} normal block at 0x000001AB4E2672C0, 16 bytes long.
 Data: < }&N&#171;           > 90 7D 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AB4E267AE0, 16 bytes long.
 Data: <h}&N&#171;           > 68 7D 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AB4E262E20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001AB4E2679F0, 16 bytes long.
 Data: <@}&N&#171;           > 40 7D 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AB4E262580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001AB4E2674F0, 16 bytes long.
 Data: < |&N&#171;           > 88 7C 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AB4E266B90, 16 bytes long.
 Data: <`|&N&#171;           > 60 7C 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AB4E266C80, 16 bytes long.
 Data: <8|&N&#171;           > 38 7C 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AB4E267270, 16 bytes long.
 Data: < |&N&#171;           > 10 7C 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AB4E267310, 16 bytes long.
 Data: <&#232;{&N&#171;           > E8 7B 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AB4E267900, 16 bytes long.
 Data: <&#192;{&N&#171;           > C0 7B 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AB4E2673B0, 16 bytes long.
 Data: <&#192; &N&#171;           > C0 1C 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AB4E261CC0, 40 bytes long.
 Data: <&#176;s&N&#171;     &N&#171;   > B0 73 26 4E AB 01 00 00 10 1E 26 4E AB 01 00 00 
{254} normal block at 0x000001AB4E267770, 16 bytes long.
 Data: <&#160;{&N&#171;           > A0 7B 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AB4E2674A0, 16 bytes long.
 Data: <x{&N&#171;           > 78 7B 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AB4E262CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001AB4E266C30, 16 bytes long.
 Data: <P{&N&#171;           > 50 7B 26 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AB4E267B50, 992 bytes long.
 Data: <0l&N&#171;   &#160;,&N&#171;   > 30 6C 26 4E AB 01 00 00 A0 2C 26 4E AB 01 00 00 
{86} normal block at 0x000001AB4E262AC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001AB4E25F430, 16 bytes long.
 Data: < 	%N&#171;           > 80 09 25 4E AB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AB4E250980, 40 bytes long.
 Data: <0&#244;%N&#171;   &#192;*&N&#171;   > 30 F4 25 4E AB 01 00 00 C0 2A 26 4E AB 01 00 00 
{63} normal block at 0x000001AB4E25F480, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AB4E25F5C0, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AB4E25F1B0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AB4E25F8E0, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AB4E25EAD0, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AB4E25F750, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AB4E25F890, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AB4E25F7A0, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AB4E25F160, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AB4E25EF30, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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