Task 38601922

Name MCL1_A08_A40_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND7892_1
Workunit 31556411
Created 9 Apr 2026, 19:20:11 UTC
Sent 9 Apr 2026, 19:20:19 UTC
Report deadline 14 Apr 2026, 19:20:19 UTC
Received 9 Apr 2026, 22:16:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629941
Run time 2 hours 54 min 51 sec
CPU time 2 hours 21 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,401.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.84 MB
Peak swap size 8.05 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:21:42 (22060): wrapper (7.9.26016): starting
21:21:42 (22060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
21:21:44 (22060): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:21:44 (22060): 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
00:15:53 (22060): C:/Windows/system32/cmd.exe exited; CPU time 8504.968750
00:15:53 (22060): 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: 136646347 bytes.
Dumping objects ->
{3835461} normal block at 0x000002A6C122CB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000002A6C122C190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000002A6C122C120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835428} normal block at 0x000002A6C122C430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000002A6C122C0B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835386} normal block at 0x000002A6C2EE7FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000002A6C12608D0, 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) : {3835372} normal block at 0x000002A6C11FDF10, 8 bytes long.
 Data: <  _&#193;&#166;   > 00 00 5F C1 A6 02 00 00 
{3834655} normal block at 0x000002A6C1261290, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A6C11FDE20, 8 bytes long.
 Data: < &#230;-&#193;&#166;   > 20 E6 2D C1 A6 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A6C11F5D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A6C11F5020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A6C1209360, 16 bytes long.
 Data: <&#200;@ &#193;&#166;           > C8 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A6C1209C20, 16 bytes long.
 Data: <&#160;@ &#193;&#166;           > A0 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A6C12051A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A6C1209540, 16 bytes long.
 Data: <x@ &#193;&#166;           > 78 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A6C1209BD0, 16 bytes long.
 Data: <P@ &#193;&#166;           > 50 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A6C1209DB0, 16 bytes long.
 Data: <(@ &#193;&#166;           > 28 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A6C12091D0, 16 bytes long.
 Data: < @ &#193;&#166;           > 00 40 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A6C1202E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A6C1209B80, 16 bytes long.
 Data: <&#232;! &#193;&#166;           > E8 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A6C1204C00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A6C1208FF0, 16 bytes long.
 Data: <&#192;! &#193;&#166;           > C0 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A6C1209A90, 16 bytes long.
 Data: < ! &#193;&#166;           > 98 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A6C1209180, 16 bytes long.
 Data: <p! &#193;&#166;           > 70 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A6C1209950, 16 bytes long.
 Data: <H! &#193;&#166;           > 48 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A6C1209400, 16 bytes long.
 Data: < ! &#193;&#166;           > 20 21 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A6C1209AE0, 16 bytes long.
 Data: <&#248;  &#193;&#166;           > F8 20 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A6C1204A20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A6C1209310, 16 bytes long.
 Data: <&#208;  &#193;&#166;           > D0 20 1F C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A6C11F20D0, 320 bytes long.
 Data: < &#147; &#193;&#166;    J &#193;&#166;   > 10 93 20 C1 A6 02 00 00 20 4A 20 C1 A6 02 00 00 
{275} normal block at 0x000002A6C12094A0, 16 bytes long.
 Data: <&#224;? &#193;&#166;           > E0 3F 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A6C1209860, 16 bytes long.
 Data: <&#184;? &#193;&#166;           > B8 3F 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A6C1204B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A6C1209130, 16 bytes long.
 Data: < ? &#193;&#166;           > 90 3F 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A6C12050E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A6C12094F0, 16 bytes long.
 Data: <&#216;> &#193;&#166;           > D8 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A6C1208EB0, 16 bytes long.
 Data: <&#176;> &#193;&#166;           > B0 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A6C12090E0, 16 bytes long.
 Data: < > &#193;&#166;           > 88 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A6C1209810, 16 bytes long.
 Data: <`> &#193;&#166;           > 60 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A6C12098B0, 16 bytes long.
 Data: <8> &#193;&#166;           > 38 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A6C12099F0, 16 bytes long.
 Data: < > &#193;&#166;           > 10 3E 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A6C12092C0, 16 bytes long.
 Data: <&#224;0 &#193;&#166;           > E0 30 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A6C12030E0, 40 bytes long.
 Data: <&#192;&#146; &#193;&#166;   &#192; &#238;&#194;&#166;   > C0 92 20 C1 A6 02 00 00 C0 7F EE C2 A6 02 00 00 
{261} normal block at 0x000002A6C1209770, 16 bytes long.
 Data: <&#240;= &#193;&#166;           > F0 3D 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A6C12097C0, 16 bytes long.
 Data: <&#200;= &#193;&#166;           > C8 3D 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A6C1204FC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A6C1209090, 16 bytes long.
 Data: <&#160;= &#193;&#166;           > A0 3D 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A6C1203DA0, 992 bytes long.
 Data: <   &#193;&#166;   &#192;O &#193;&#166;   > 90 90 20 C1 A6 02 00 00 C0 4F 20 C1 A6 02 00 00 
{93} normal block at 0x000002A6C1204960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A6C11FE780, 16 bytes long.
 Data: <`4 &#193;&#166;           > 60 34 20 C1 A6 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A6C1203460, 40 bytes long.
 Data: < &#231; &#193;&#166;   `I &#193;&#166;   > 80 E7 1F C1 A6 02 00 00 60 49 20 C1 A6 02 00 00 
{70} normal block at 0x000002A6C11FE730, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A6C11FDD30, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 81 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A6C11FE7D0, 16 bytes long.
 Data: <&#248;W~ &#246;           > F8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A6C11FE690, 16 bytes long.
 Data: <&#216;W~ &#246;           > D8 57 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A6C11FE8C0, 16 bytes long.
 Data: <P ~ &#246;           > 50 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A6C11FDA10, 16 bytes long.
 Data: <0 ~ &#246;           > 30 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A6C11FE3C0, 16 bytes long.
 Data: <&#224; ~ &#246;           > E0 02 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A6C11FE870, 16 bytes long.
 Data: <  ~ &#246;           > 10 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A6C11FE050, 16 bytes long.
 Data: <p ~ &#246;           > 70 04 7E 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A6C11FDEC0, 16 bytes long.
 Data: < &#192;| &#246;           > 18 C0 7C 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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