Task 38602492

Name MCL1_A22_A24_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND2882_0
Workunit 31556894
Created 10 Apr 2026, 2:40:54 UTC
Sent 10 Apr 2026, 2:40:59 UTC
Report deadline 15 Apr 2026, 2:40:59 UTC
Received 10 Apr 2026, 4:12:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 29 min 24 sec
CPU time 1 hours 29 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.49 MB
Peak swap size 13.02 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
04:43:51 (13716): wrapper (7.9.26016): starting
04:43:51 (13716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
04:43:52 (13716): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:43:52 (13716): 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
06:12:29 (13716): C:/Windows/system32/cmd.exe exited; CPU time 5364.593750
06:12:29 (13716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 79492423 bytes.
Dumping objects ->
{3835629} normal block at 0x000001E67F936310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001E67F9362A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001E67F936230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001E67F936460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001E67F936850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001E6019457C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001E60195E9E0, 102 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) : {3835540} normal block at 0x000001E67F92D460, 8 bytes long.
 Data: <  g &#230;   > 00 00 67 01 E6 01 00 00 
{3834716} normal block at 0x000001E60195DCD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001E67F92D3C0, 8 bytes long.
 Data: < 2&#154; &#230;   > 90 32 9A 01 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E67F920550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E67F922600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E67F935230, 16 bytes long.
 Data: < `&#147; &#230;           > 08 60 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E67F934EC0, 16 bytes long.
 Data: <&#224;_&#147; &#230;           > E0 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E67F930B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E67F935370, 16 bytes long.
 Data: <&#184;_&#147; &#230;           > B8 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E67F934AB0, 16 bytes long.
 Data: < _&#147; &#230;           > 90 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E67F934A60, 16 bytes long.
 Data: <h_&#147; &#230;           > 68 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E67F934DD0, 16 bytes long.
 Data: <@_&#147; &#230;           > 40 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E67F9364D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E67F9349C0, 16 bytes long.
 Data: < &#251;&#145; &#230;           > 18 FB 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E67F9311E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E67F935320, 16 bytes long.
 Data: <&#240;&#250;&#145; &#230;           > F0 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E67F9351E0, 16 bytes long.
 Data: <&#200;&#250;&#145; &#230;           > C8 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E67F934A10, 16 bytes long.
 Data: <&#160;&#250;&#145; &#230;           > A0 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E67F935190, 16 bytes long.
 Data: <x&#250;&#145; &#230;           > 78 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E67F934D80, 16 bytes long.
 Data: <P&#250;&#145; &#230;           > 50 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E67F935050, 16 bytes long.
 Data: <(&#250;&#145; &#230;           > 28 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E67F931120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E67F935000, 16 bytes long.
 Data: < &#250;&#145; &#230;           > 00 FA 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E67F91FA00, 320 bytes long.
 Data: < P&#147; &#230;     &#147; &#230;   > 00 50 93 7F E6 01 00 00 20 11 93 7F E6 01 00 00 
{273} normal block at 0x000001E67F934970, 16 bytes long.
 Data: < _&#147; &#230;           > 20 5F 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E67F935870, 16 bytes long.
 Data: <&#248;^&#147; &#230;           > F8 5E 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E67F9309A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E67F934CE0, 16 bytes long.
 Data: <&#208;^&#147; &#230;           > D0 5E 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E67F9307C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E67F935640, 16 bytes long.
 Data: < ^&#147; &#230;           > 18 5E 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E67F934F60, 16 bytes long.
 Data: <&#240;]&#147; &#230;           > F0 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E67F9355A0, 16 bytes long.
 Data: <&#200;]&#147; &#230;           > C8 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E67F9352D0, 16 bytes long.
 Data: <&#160;]&#147; &#230;           > A0 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E67F9353C0, 16 bytes long.
 Data: <x]&#147; &#230;           > 78 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E67F9357D0, 16 bytes long.
 Data: <P]&#147; &#230;           > 50 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E67F9356E0, 16 bytes long.
 Data: <p&#207;&#145; &#230;           > 70 CF 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E67F91CF70, 40 bytes long.
 Data: <&#224;V&#147; &#230;   &#192;W&#148; &#230;   > E0 56 93 7F E6 01 00 00 C0 57 94 01 E6 01 00 00 
{259} normal block at 0x000001E67F935780, 16 bytes long.
 Data: <0]&#147; &#230;           > 30 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E67F934BF0, 16 bytes long.
 Data: < ]&#147; &#230;           > 08 5D 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E67F930AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E67F935140, 16 bytes long.
 Data: <&#224;\&#147; &#230;           > E0 5C 93 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E67F935CE0, 992 bytes long.
 Data: <@Q&#147; &#230;   &#192; &#147; &#230;   > 40 51 93 7F E6 01 00 00 C0 0A 93 7F E6 01 00 00 
{91} normal block at 0x000001E67F9310C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E67F92D7D0, 16 bytes long.
 Data: <P&#178;&#145; &#230;           > 50 B2 91 7F E6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E67F91B250, 40 bytes long.
 Data: <&#208;&#215;&#146; &#230;   &#192; &#147; &#230;   > D0 D7 92 7F E6 01 00 00 C0 10 93 7F E6 01 00 00 
{68} normal block at 0x000001E67F92DAA0, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E67F92DA50, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E67F92CF60, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E67F92DA00, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E67F92D9B0, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E67F92D000, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E67F92CF10, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E67F92DD70, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E67F92D5F0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E67F92D500, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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