Task 38610229

Name MCL1_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND6093_3
Workunit 31562599
Created 15 Apr 2026, 7:51:08 UTC
Sent 15 Apr 2026, 7:51:20 UTC
Report deadline 20 Apr 2026, 7:51:20 UTC
Received 15 Apr 2026, 11:12:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 3 hours 21 min 15 sec
CPU time 3 hours 25 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.45 MB
Peak swap size 24.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:56:48 (20672): wrapper (7.9.26016): starting
09:56:48 (20672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
09:56:49 (20672): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:49 (20672): 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\41\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\41\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
13:17:02 (20672): C:/Windows/system32/cmd.exe exited; CPU time 12306.640625
13:17:02 (20672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 194484522 bytes.
Dumping objects ->
{3835226} normal block at 0x000002902352ADC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000290215B24C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000290215B20D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x00000290215B1FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000290215B1F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x00000290234CA030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000029023529E90, 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) : {3835137} normal block at 0x00000290215AC910, 8 bytes long.
 Data: <  U!    > 00 00 55 21 90 02 00 00 
{3834532} normal block at 0x0000029023529990, 85 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 0x00000290215ABCE0, 8 bytes long.
 Data: <&#192;5I#    > C0 35 49 23 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000290215AAD80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000290215A5D80, 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 0x00000290215B3760, 16 bytes long.
 Data: <&#216;>[!            > D8 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000290215B3350, 16 bytes long.
 Data: <&#176;>[!            > B0 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000290215B0FB0, 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 0x00000290215B3580, 16 bytes long.
 Data: < >[!            > 88 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000290215B32B0, 16 bytes long.
 Data: <`>[!            > 60 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000290215B2BD0, 16 bytes long.
 Data: <8>[!            > 38 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000290215B3800, 16 bytes long.
 Data: < >[!            > 10 3E 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000290215B2290, 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 0x00000290215B3080, 16 bytes long.
 Data: <&#200; [!            > C8 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000290215B0BF0, 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 0x00000290215B2F40, 16 bytes long.
 Data: <&#160; [!            > A0 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000290215B3710, 16 bytes long.
 Data: <x [!            > 78 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000290215B3030, 16 bytes long.
 Data: <P [!            > 50 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000290215B3210, 16 bytes long.
 Data: <( [!            > 28 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000290215B3260, 16 bytes long.
 Data: <  [!            > 00 1C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000290215B3440, 16 bytes long.
 Data: <&#216; [!            > D8 1B 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000290215B1A30, 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 0x00000290215B3120, 16 bytes long.
 Data: <&#176; [!            > B0 1B 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000290215B1BB0, 320 bytes long.
 Data: < 1[!    0 [!    > 20 31 5B 21 90 02 00 00 30 1A 5B 21 90 02 00 00 
{270} normal block at 0x00000290215B38F0, 16 bytes long.
 Data: <&#240;=[!            > F0 3D 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000290215B2C20, 16 bytes long.
 Data: <&#200;=[!            > C8 3D 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000290215B1AF0, 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 0x00000290215B34E0, 16 bytes long.
 Data: <&#160;=[!            > A0 3D 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000290215B1670, 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 0x00000290215B2EA0, 16 bytes long.
 Data: <&#232;<[!            > E8 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000290215B30D0, 16 bytes long.
 Data: <&#192;<[!            > C0 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000290215B38A0, 16 bytes long.
 Data: < <[!            > 98 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000290215B2FE0, 16 bytes long.
 Data: <p<[!            > 70 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000290215B2C70, 16 bytes long.
 Data: <H<[!            > 48 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000290215B31C0, 16 bytes long.
 Data: < <[!            > 20 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000290215B3300, 16 bytes long.
 Data: <@![!            > 40 21 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000290215B2140, 40 bytes long.
 Data: < 3[!    0&#160;L#    > 00 33 5B 21 90 02 00 00 30 A0 4C 23 90 02 00 00 
{256} normal block at 0x00000290215B2F90, 16 bytes long.
 Data: < <[!            > 00 3C 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000290215B2E50, 16 bytes long.
 Data: <&#216;;[!            > D8 3B 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000290215B1910, 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 0x00000290215B2D60, 16 bytes long.
 Data: <&#176;;[!            > B0 3B 5B 21 90 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000290215B3BB0, 992 bytes long.
 Data: <`-[!      [!    > 60 2D 5B 21 90 02 00 00 10 19 5B 21 90 02 00 00 
{88} normal block at 0x00000290215B1130, 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 0x00000290215AC5F0, 16 bytes long.
 Data: < &#187;Z!            > 80 BB 5A 21 90 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000290215ABB80, 40 bytes long.
 Data: <&#240;&#197;Z!    0 [!    > F0 C5 5A 21 90 02 00 00 30 11 5B 21 90 02 00 00 
{65} normal block at 0x00000290215ABD80, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000290215AC230, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000290215AC280, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000290215AC780, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000290215AC550, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000290215AC190, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000290215AC050, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000290215AC4B0, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000290215AC370, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000290215AC960, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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