Task 38613847

Name MCL1_A28_A39_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND0340_1
Workunit 31565967
Created 17 Apr 2026, 2:49:33 UTC
Sent 17 Apr 2026, 2:49:36 UTC
Report deadline 22 Apr 2026, 2:49:36 UTC
Received 17 Apr 2026, 16:10:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 35 min 18 sec
CPU time 3 hours 15 min 23 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 529.15 MB
Peak swap size 12.74 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:35:21 (29908): wrapper (7.9.26016): starting
14:35:21 (29908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A39_0.pdb
QB_A28_A39_0.xml
QB_A28_A39.inpcrd
QB_A28_A39_input.yaml
QB_A28_A39.pdb
QB_A28_A39.prmtop
QB_A28_A39_sys.xml
run.bat
run.sh
14:35:22 (29908): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:22 (29908): 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
18:09:52 (29908): C:/Windows/system32/cmd.exe exited; CPU time 11723.015625
18:09:52 (29908): 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: 428157001 bytes.
Dumping objects ->
{3835554} normal block at 0x0000024CFF0705E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000024CFFAB6450, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000024CFFAB5F10, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x0000024CFFAB5A30, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x0000024CFFAB5B50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x0000024CFF070570, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x0000024CFF0DA220, 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) : {3835465} normal block at 0x0000024CFF06D070, 8 bytes long.
 Data: <   &#255;L   > 00 00 04 FF 4C 02 00 00 
{3834689} normal block at 0x0000024CFF0DA630, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000024CFF06D930, 8 bytes long.
 Data: < &#215; &#255;L   > 80 D7 05 FF 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024CFF060B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024CFF061FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024CFF075B70, 16 bytes long.
 Data: <8f &#255;L           > 38 66 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024CFF0757B0, 16 bytes long.
 Data: < f &#255;L           > 10 66 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024CFF070B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024CFF076020, 16 bytes long.
 Data: <&#232;e &#255;L           > E8 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024CFF0753A0, 16 bytes long.
 Data: <&#192;e &#255;L           > C0 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024CFF075350, 16 bytes long.
 Data: < e &#255;L           > 98 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024CFF075490, 16 bytes long.
 Data: <pe &#255;L           > 70 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024CFF070340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024CFF075B20, 16 bytes long.
 Data: <&#184;  &#255;L           > B8 07 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024CFF0710C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024CFF075DF0, 16 bytes long.
 Data: <   &#255;L           > 90 07 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024CFF075530, 16 bytes long.
 Data: <h  &#255;L           > 68 07 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024CFF076110, 16 bytes long.
 Data: <@  &#255;L           > 40 07 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024CFF0762A0, 16 bytes long.
 Data: <   &#255;L           > 18 07 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024CFF075D50, 16 bytes long.
 Data: <&#240;  &#255;L           > F0 06 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024CFF075FD0, 16 bytes long.
 Data: <&#200;  &#255;L           > C8 06 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024CFF070CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024CFF075BC0, 16 bytes long.
 Data: <&#160;  &#255;L           > A0 06 06 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024CFF0606A0, 320 bytes long.
 Data: <&#192;[ &#255;L   &#160;  &#255;L   > C0 5B 07 FF 4C 02 00 00 A0 0C 07 FF 4C 02 00 00 
{276} normal block at 0x0000024CFF075C10, 16 bytes long.
 Data: <Pe &#255;L           > 50 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024CFF075AD0, 16 bytes long.
 Data: <(e &#255;L           > 28 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024CFF070F40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024CFF075580, 16 bytes long.
 Data: < e &#255;L           > 00 65 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024CFF071660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024CFF0760C0, 16 bytes long.
 Data: <Hd &#255;L           > 48 64 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024CFF0759E0, 16 bytes long.
 Data: < d &#255;L           > 20 64 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024CFF075670, 16 bytes long.
 Data: <&#248;c &#255;L           > F8 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024CFF0761B0, 16 bytes long.
 Data: <&#208;c &#255;L           > D0 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024CFF075800, 16 bytes long.
 Data: <&#168;c &#255;L           > A8 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024CFF075760, 16 bytes long.
 Data: < c &#255;L           > 80 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024CFF076250, 16 bytes long.
 Data: <&#160;  &#255;L           > A0 07 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024CFF0707A0, 40 bytes long.
 Data: <Pb &#255;L   p  &#255;L   > 50 62 07 FF 4C 02 00 00 70 05 07 FF 4C 02 00 00 
{262} normal block at 0x0000024CFF075EE0, 16 bytes long.
 Data: <`c &#255;L           > 60 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024CFF0758A0, 16 bytes long.
 Data: <8c &#255;L           > 38 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024CFF071480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024CFF075D00, 16 bytes long.
 Data: < c &#255;L           > 10 63 07 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024CFF076310, 992 bytes long.
 Data: < ] &#255;L      &#255;L   > 00 5D 07 FF 4C 02 00 00 80 14 07 FF 4C 02 00 00 
{94} normal block at 0x0000024CFF071120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024CFF06D840, 16 bytes long.
 Data: < &#193; &#255;L           > 90 C1 05 FF 4C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024CFF05C190, 40 bytes long.
 Data: <@&#216; &#255;L      &#255;L   > 40 D8 06 FF 4C 02 00 00 20 11 07 FF 4C 02 00 00 
{71} normal block at 0x0000024CFF06D9D0, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024CFF06D0C0, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024CFF06DF70, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024CFF06D200, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024CFF06DCF0, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024CFF06DD90, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024CFF06DB60, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024CFF06DAC0, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024CFF06DDE0, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024CFF06D980, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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