Task 38605835

Name MCL1_A07_A31_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND0768_0
Workunit 31559655
Created 14 Apr 2026, 4:48:44 UTC
Sent 14 Apr 2026, 4:48:47 UTC
Report deadline 19 Apr 2026, 4:48:47 UTC
Received 14 Apr 2026, 10:42:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 5 hours 53 min 39 sec
CPU time 5 hours 53 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.67 MB
Peak swap size 5.01 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:49:33 (6480): wrapper (7.9.26016): starting
13:49:33 (6480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
13:49:34 (6480): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:49:34 (6480): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:42:34 (6480): C:/Windows/system32/cmd.exe exited; CPU time 21212.921875
19:42:34 (6480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 283194505 bytes.
Dumping objects ->
{3835324} normal block at 0x000002900F573AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x000002900F574940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000002900D6152D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x000002900D614FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002900D615110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x000002900F516F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002900D66B820, 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) : {3835235} normal block at 0x000002900D60DC70, 8 bytes long.
 Data: <        > 00 00 93 0D 90 02 00 00 
{3834639} normal block at 0x000002900D66B750, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000002900D60D630, 8 bytes long.
 Data: <@&#215;_     > 40 D7 5F 0D 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002900D601320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002900D601F60, 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 0x000002900D615960, 16 bytes long.
 Data: <&#184;ja             > B8 6A 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002900D615AF0, 16 bytes long.
 Data: < ja             > 90 6A 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002900D610DD0, 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 0x000002900D615DC0, 16 bytes long.
 Data: <hja             > 68 6A 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002900D616400, 16 bytes long.
 Data: <@ja             > 40 6A 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002900D6165E0, 16 bytes long.
 Data: < ja             > 18 6A 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002900D616220, 16 bytes long.
 Data: < ia             > F0 69 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002900D615570, 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 0x000002900D615AA0, 16 bytes long.
 Data: <&#216;&#180;_             > D8 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002900D610E30, 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 0x000002900D615910, 16 bytes long.
 Data: <&#176;&#180;_             > B0 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002900D6161D0, 16 bytes long.
 Data: < &#180;_             > 88 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002900D615F00, 16 bytes long.
 Data: <`&#180;_             > 60 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002900D615C80, 16 bytes long.
 Data: <8&#180;_             > 38 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002900D616130, 16 bytes long.
 Data: < &#180;_             > 10 B4 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002900D6160E0, 16 bytes long.
 Data: < &#179;_             > E8 B3 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002900D611490, 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 0x000002900D616630, 16 bytes long.
 Data: <&#192;&#179;_             > C0 B3 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002900D5FB3C0, 320 bytes long.
 Data: <0fa       a     > 30 66 61 0D 90 02 00 00 90 14 61 0D 90 02 00 00 
{276} normal block at 0x000002900D615B40, 16 bytes long.
 Data: <&#208;ia             > D0 69 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002900D6163B0, 16 bytes long.
 Data: <&#168;ia             > A8 69 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002900D611910, 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 0x000002900D615870, 16 bytes long.
 Data: < ia             > 80 69 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002900D610B90, 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 0x000002900D615A50, 16 bytes long.
 Data: <&#200;ha             > C8 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002900D6164A0, 16 bytes long.
 Data: < ha             > A0 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002900D615E60, 16 bytes long.
 Data: <xha             > 78 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002900D616450, 16 bytes long.
 Data: <Pha             > 50 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002900D616360, 16 bytes long.
 Data: <(ha             > 28 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002900D616090, 16 bytes long.
 Data: < ha             > 00 68 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002900D615FF0, 16 bytes long.
 Data: <PVa             > 50 56 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002900D615650, 40 bytes long.
 Data: < _a      oQ     > F0 5F 61 0D 90 02 00 00 80 6F 51 0F 90 02 00 00 
{262} normal block at 0x000002900D615FA0, 16 bytes long.
 Data: < ga             > E0 67 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002900D6157D0, 16 bytes long.
 Data: <&#184;ga             > B8 67 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002900D611670, 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 0x000002900D615A00, 16 bytes long.
 Data: < ga             > 90 67 61 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002900D616790, 992 bytes long.
 Data: < Za     p a     > 00 5A 61 0D 90 02 00 00 70 16 61 0D 90 02 00 00 
{94} normal block at 0x000002900D610B30, 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 0x000002900D60D4A0, 16 bytes long.
 Data: <&#176; _             > B0 EE 5F 0D 90 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002900D5FEEB0, 40 bytes long.
 Data: < &#212;`     0 a     > A0 D4 60 0D 90 02 00 00 30 0B 61 0D 90 02 00 00 
{69} normal block at 0x000002900D60DE50, 16 bytes long.
 Data: <                > 80 EA 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002900D60D540, 16 bytes long.
 Data: <@               > 40 E9 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002900D60DD10, 16 bytes long.
 Data: < W              > F8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002900D60D270, 16 bytes long.
 Data: <&#216;W              > D8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002900D60DFE0, 16 bytes long.
 Data: <P               > 50 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002900D60D3B0, 16 bytes long.
 Data: <0               > 30 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002900D60D2C0, 16 bytes long.
 Data: <                > E0 02 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002900D60DBD0, 16 bytes long.
 Data: <                > 10 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002900D60DDB0, 16 bytes long.
 Data: <p               > 70 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002900D60D6D0, 16 bytes long.
 Data: < &#192;              > 18 C0 95 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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