Task 38605004

Name MCL1_A08_A10_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND8904_3
Workunit 31558548
Created 13 Apr 2026, 9:57:41 UTC
Sent 13 Apr 2026, 9:57:48 UTC
Report deadline 18 Apr 2026, 9:57:48 UTC
Received 13 Apr 2026, 14:26:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 3 hours 26 min 37 sec
CPU time 3 hours 22 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.80 MB
Peak swap size 3.41 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:00:01 (21404): wrapper (7.9.26016): starting
13:00:01 (21404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
13:00:02 (21404): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:00:02 (21404): 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
16:25:42 (21404): C:/Windows/system32/cmd.exe exited; CPU time 12167.312500
16:25:42 (21404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 163495227 bytes.
Dumping objects ->
{3835297} normal block at 0x000001E270DA5450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001E270DA53E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001E270DA5220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001E270DA5760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001E270DA55A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001E272A38570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001E272A94550, 235 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) : {3835208} normal block at 0x000001E270D9E430, 8 bytes long.
 Data: <   q&#226;   > 00 00 16 71 E2 01 00 00 
{3834587} normal block at 0x000001E270DA50A0, 235 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 0x000001E270D9E2A0, 8 bytes long.
 Data: < &#219;&#216;p&#226;   > 20 DB D8 70 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E270D91050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E270D923F0, 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 0x000001E270DA6A60, 16 bytes long.
 Data: < q&#218;p&#226;           > 18 71 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E270DA6CE0, 16 bytes long.
 Data: <&#240;p&#218;p&#226;           > F0 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E270DA0710, 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 0x000001E270DA5ED0, 16 bytes long.
 Data: <&#200;p&#218;p&#226;           > C8 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E270DA6560, 16 bytes long.
 Data: <&#160;p&#218;p&#226;           > A0 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E270DA5E30, 16 bytes long.
 Data: <xp&#218;p&#226;           > 78 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E270DA6A10, 16 bytes long.
 Data: <Pp&#218;p&#226;           > 50 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E270DA54C0, 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 0x000001E270DA6510, 16 bytes long.
 Data: <x-&#217;p&#226;           > 78 2D D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E270DA00B0, 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 0x000001E270DA60B0, 16 bytes long.
 Data: <P-&#217;p&#226;           > 50 2D D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E270DA6470, 16 bytes long.
 Data: <(-&#217;p&#226;           > 28 2D D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E270DA5FC0, 16 bytes long.
 Data: < -&#217;p&#226;           > 00 2D D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E270DA6420, 16 bytes long.
 Data: <&#216;,&#217;p&#226;           > D8 2C D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E270DA6330, 16 bytes long.
 Data: <&#176;,&#217;p&#226;           > B0 2C D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E270DA6240, 16 bytes long.
 Data: < ,&#217;p&#226;           > 88 2C D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E270DA0290, 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 0x000001E270DA69C0, 16 bytes long.
 Data: <`,&#217;p&#226;           > 60 2C D9 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E270D92C60, 320 bytes long.
 Data: <&#192;i&#218;p&#226;     &#218;p&#226;   > C0 69 DA 70 E2 01 00 00 90 02 DA 70 E2 01 00 00 
{275} normal block at 0x000001E270DA6B00, 16 bytes long.
 Data: <0p&#218;p&#226;           > 30 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E270DA6970, 16 bytes long.
 Data: < p&#218;p&#226;           > 08 70 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E270D9FCF0, 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 0x000001E270DA6380, 16 bytes long.
 Data: <&#224;o&#218;p&#226;           > E0 6F DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E270D9FAB0, 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 0x000001E270DA5F70, 16 bytes long.
 Data: <(o&#218;p&#226;           > 28 6F DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E270DA6790, 16 bytes long.
 Data: < o&#218;p&#226;           > 00 6F DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E270DA6600, 16 bytes long.
 Data: <&#216;n&#218;p&#226;           > D8 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E270DA6880, 16 bytes long.
 Data: <&#176;n&#218;p&#226;           > B0 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E270DA6920, 16 bytes long.
 Data: < n&#218;p&#226;           > 88 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E270DA64C0, 16 bytes long.
 Data: <`n&#218;p&#226;           > 60 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E270DA6060, 16 bytes long.
 Data: < R&#218;p&#226;           > 90 52 DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E270DA5290, 40 bytes long.
 Data: <``&#218;p&#226;   p&#133;&#163;r&#226;   > 60 60 DA 70 E2 01 00 00 70 85 A3 72 E2 01 00 00 
{261} normal block at 0x000001E270DA6150, 16 bytes long.
 Data: <@n&#218;p&#226;           > 40 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E270DA5E80, 16 bytes long.
 Data: < n&#218;p&#226;           > 18 6E DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E270D9FC90, 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 0x000001E270DA6830, 16 bytes long.
 Data: <&#240;m&#218;p&#226;           > F0 6D DA 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E270DA6DF0, 992 bytes long.
 Data: <0h&#218;p&#226;    &#252;&#217;p&#226;   > 30 68 DA 70 E2 01 00 00 90 FC D9 70 E2 01 00 00 
{93} normal block at 0x000001E270DA0650, 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 0x000001E270D9D850, 16 bytes long.
 Data: <&#160;&#232;&#216;p&#226;           > A0 E8 D8 70 E2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E270D8E8A0, 40 bytes long.
 Data: <P&#216;&#217;p&#226;   P &#218;p&#226;   > 50 D8 D9 70 E2 01 00 00 50 06 DA 70 E2 01 00 00 
{70} normal block at 0x000001E270D9D620, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 05 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E270D9D5D0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 05 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E270D9DDA0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E270D9D580, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E270D9DFD0, 16 bytes long.
 Data: <P   &#247;           > 50 04 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E270D9DB70, 16 bytes long.
 Data: <0   &#247;           > 30 04 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E270D9DD00, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E270D9DDF0, 16 bytes long.
 Data: <    &#247;           > 10 04 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E270D9D800, 16 bytes long.
 Data: <p   &#247;           > 70 04 02 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E270D9DCB0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 00 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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