Task 38610631

Name MCL1_A22_A04_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0295_0
Workunit 31563498
Created 15 Apr 2026, 11:44:59 UTC
Sent 15 Apr 2026, 11:45:07 UTC
Report deadline 20 Apr 2026, 11:45:07 UTC
Received 15 Apr 2026, 14:25:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 15 min 31 sec
CPU time 2 hours 14 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.16 MB
Peak swap size 9.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:10:27 (19492): wrapper (7.9.26016): starting
05:10:27 (19492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
05:10:28 (19492): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:28 (19492): 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
07:24:48 (19492): C:/Windows/system32/cmd.exe exited; CPU time 8076.906250
07:24:48 (19492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 164406551 bytes.
Dumping objects ->
{3835428} normal block at 0x00000204CCF160B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x00000204CCF163C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x00000204CCF15F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000204CCF16270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000204CCF16120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000204CEE23E30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x00000204CCF0D510, 8 bytes long.
 Data: <  &#151;&#206;    > 00 00 97 CE 04 02 00 00 
{3833957} normal block at 0x00000204CCF0D2E0, 8 bytes long.
 Data: <&#192;E&#232;&#206;    > C0 45 E8 CE 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000204CCF01610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000204CCF01CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000204CCF148D0, 16 bytes long.
 Data: <8]&#241;&#204;            > 38 5D F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000204CCF15050, 16 bytes long.
 Data: < ]&#241;&#204;            > 10 5D F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000204CCF10790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000204CCF153C0, 16 bytes long.
 Data: <&#232;\&#241;&#204;            > E8 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204CCF14FB0, 16 bytes long.
 Data: <&#192;\&#241;&#204;            > C0 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000204CCF149C0, 16 bytes long.
 Data: < \&#241;&#204;            > 98 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000204CCF14C90, 16 bytes long.
 Data: <p\&#241;&#204;            > 70 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204CCF16190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000204CCF15320, 16 bytes long.
 Data: <  &#240;&#204;            > 18 07 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000204CCF11570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000204CCF15280, 16 bytes long.
 Data: <&#240; &#240;&#204;            > F0 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204CCF15000, 16 bytes long.
 Data: <&#200; &#240;&#204;            > C8 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000204CCF14C40, 16 bytes long.
 Data: <&#160; &#240;&#204;            > A0 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204CCF14F10, 16 bytes long.
 Data: <x &#240;&#204;            > 78 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000204CCF15500, 16 bytes long.
 Data: <P &#240;&#204;            > 50 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000204CCF15230, 16 bytes long.
 Data: <( &#240;&#204;            > 28 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000204CCF11030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000204CCF15140, 16 bytes long.
 Data: <  &#240;&#204;            > 00 06 F0 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000204CCF00600, 320 bytes long.
 Data: <@Q&#241;&#204;    0 &#241;&#204;    > 40 51 F1 CC 04 02 00 00 30 10 F1 CC 04 02 00 00 
{274} normal block at 0x00000204CCF152D0, 16 bytes long.
 Data: <P\&#241;&#204;            > 50 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000204CCF14B50, 16 bytes long.
 Data: <(\&#241;&#204;            > 28 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204CCF10CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000204CCF14E70, 16 bytes long.
 Data: < \&#241;&#204;            > 00 5C F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204CCF10910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000204CCF14F60, 16 bytes long.
 Data: <H[&#241;&#204;            > 48 5B F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000204CCF14EC0, 16 bytes long.
 Data: < [&#241;&#204;            > 20 5B F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204CCF146A0, 16 bytes long.
 Data: <&#248;Z&#241;&#204;            > F8 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000204CCF14B00, 16 bytes long.
 Data: <&#208;Z&#241;&#204;            > D0 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204CCF14D80, 16 bytes long.
 Data: <&#168;Z&#241;&#204;            > A8 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204CCF154B0, 16 bytes long.
 Data: < Z&#241;&#204;            > 80 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000204CCF15190, 16 bytes long.
 Data: <0&#210;&#239;&#204;            > 30 D2 EF CC 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000204CCEFD230, 40 bytes long.
 Data: < Q&#241;&#204;    0>&#226;&#206;    > 90 51 F1 CC 04 02 00 00 30 3E E2 CE 04 02 00 00 
{260} normal block at 0x00000204CCF150F0, 16 bytes long.
 Data: <`Z&#241;&#204;            > 60 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204CCF14970, 16 bytes long.
 Data: <8Z&#241;&#204;            > 38 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000204CCF114B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000204CCF14CE0, 16 bytes long.
 Data: < Z&#241;&#204;            > 10 5A F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000204CCF15A10, 992 bytes long.
 Data: <&#224;L&#241;&#204;    &#176; &#241;&#204;    > E0 4C F1 CC 04 02 00 00 B0 14 F1 CC 04 02 00 00 
{92} normal block at 0x00000204CCF10B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000204CCF0D4C0, 16 bytes long.
 Data: <0 &#241;&#204;            > 30 06 F1 CC 04 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000204CCF10630, 40 bytes long.
 Data: <&#192;&#212;&#240;&#204;    P &#241;&#204;    > C0 D4 F0 CC 04 02 00 00 50 0B F1 CC 04 02 00 00 
{69} normal block at 0x00000204CCF0DCE0, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000204CCF0D650, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000204CCF0DA10, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000204CCF0CED0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000204CCF0DE20, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000204CCF0D470, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204CCF0DDD0, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204CCF0D8D0, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204CCF0DD30, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204CCF0D6A0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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