Task 38603725

Name MCL1_A26_A28_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND0503_0
Workunit 31557949
Created 11 Apr 2026, 1:36:40 UTC
Sent 11 Apr 2026, 1:36:57 UTC
Report deadline 16 Apr 2026, 1:36:57 UTC
Received 12 Apr 2026, 20:05:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650990
Run time 1 days 17 hours 39 min 53 sec
CPU time 1 days 13 hours 28 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,719.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.90 MB
Peak swap size 12.45 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:30:49 (3468): wrapper (7.9.26016): starting
22:30:49 (3468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
22:31:01 (3468): Library/usr/bin/tar.exe exited; CPU time 0.125000
22:31:01 (3468): 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 'D:\ProgramData\BOINC\slots\30\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 'D:\ProgramData\BOINC\slots\30\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
16:04:25 (3468): C:/Windows/system32/cmd.exe exited; CPU time 134891.921875
16:04:25 (3468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 2304784211 bytes.
Dumping objects ->
{3835281} normal block at 0x00000225BE18B180, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000225BE18B880, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000225BE18B8F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x00000225BE160420, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000225BE1603B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000225BFFBAFA0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000225BFECC780, 141 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) : {3835192} normal block at 0x00000225BE15DFC0, 8 bytes long.
 Data: <  &#196;&#191;%   > 00 00 C4 BF 25 02 00 00 
{3834567} normal block at 0x00000225BFECCC60, 141 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 0x00000225BE15D0C0, 8 bytes long.
 Data: <&#240;&#229;#&#190;%   > F0 E5 23 BE 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000225BE1515C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000225BE151C90, 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 0x00000225BE166280, 16 bytes long.
 Data: < i &#190;%           > 88 69 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000225BE1661E0, 16 bytes long.
 Data: <`i &#190;%           > 60 69 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000225BE161060, 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 0x00000225BE165CE0, 16 bytes long.
 Data: <8i &#190;%           > 38 69 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000225BE165A60, 16 bytes long.
 Data: < i &#190;%           > 10 69 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000225BE165A10, 16 bytes long.
 Data: <&#232;h &#190;%           > E8 68 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000225BE165E20, 16 bytes long.
 Data: <&#192;h &#190;%           > C0 68 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000225BE1601F0, 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 0x00000225BE165BA0, 16 bytes long.
 Data: <&#200;  &#190;%           > C8 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000225BE161480, 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 0x00000225BE1657E0, 16 bytes long.
 Data: <&#160;  &#190;%           > A0 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000225BE165B00, 16 bytes long.
 Data: <x  &#190;%           > 78 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000225BE1659C0, 16 bytes long.
 Data: <P  &#190;%           > 50 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000225BE166370, 16 bytes long.
 Data: <(  &#190;%           > 28 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000225BE165970, 16 bytes long.
 Data: <   &#190;%           > 00 06 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000225BE1665A0, 16 bytes long.
 Data: <&#216;  &#190;%           > D8 05 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000225BE161600, 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 0x00000225BE165E70, 16 bytes long.
 Data: <&#176;  &#190;%           > B0 05 15 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000225BE1505B0, 320 bytes long.
 Data: <p^ &#190;%      &#190;%   > 70 5E 16 BE 25 02 00 00 00 16 16 BE 25 02 00 00 
{273} normal block at 0x00000225BE165790, 16 bytes long.
 Data: <&#160;h &#190;%           > A0 68 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000225BE165DD0, 16 bytes long.
 Data: <xh &#190;%           > 78 68 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000225BE160E80, 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 0x00000225BE165880, 16 bytes long.
 Data: <Ph &#190;%           > 50 68 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000225BE1614E0, 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 0x00000225BE165AB0, 16 bytes long.
 Data: < g &#190;%           > 98 67 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000225BE165D30, 16 bytes long.
 Data: <pg &#190;%           > 70 67 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000225BE166230, 16 bytes long.
 Data: <Hg &#190;%           > 48 67 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000225BE165B50, 16 bytes long.
 Data: < g &#190;%           > 20 67 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225BE166050, 16 bytes long.
 Data: <&#248;f &#190;%           > F8 66 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000225BE1663C0, 16 bytes long.
 Data: <&#208;f &#190;%           > D0 66 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000225BE165920, 16 bytes long.
 Data: <   &#190;%           > 80 08 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000225BE160880, 40 bytes long.
 Data: < Y &#190;%   &#160;&#175;&#251;&#191;%   > 20 59 16 BE 25 02 00 00 A0 AF FB BF 25 02 00 00 
{259} normal block at 0x00000225BE165830, 16 bytes long.
 Data: <&#176;f &#190;%           > B0 66 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000225BE166550, 16 bytes long.
 Data: < f &#190;%           > 88 66 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000225BE160EE0, 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 0x00000225BE165F10, 16 bytes long.
 Data: <`f &#190;%           > 60 66 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000225BE166660, 992 bytes long.
 Data: < _ &#190;%   &#224;  &#190;%   > 10 5F 16 BE 25 02 00 00 E0 0E 16 BE 25 02 00 00 
{91} normal block at 0x00000225BE160E20, 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 0x00000225BE15D2A0, 16 bytes long.
 Data: <&#224;  &#190;%           > E0 05 16 BE 25 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000225BE1605E0, 40 bytes long.
 Data: <&#160;&#210; &#190;%      &#190;%   > A0 D2 15 BE 25 02 00 00 20 0E 16 BE 25 02 00 00 
{68} normal block at 0x00000225BE15DD90, 16 bytes long.
 Data: < &#234;2P&#246;           > 80 EA 32 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000225BE15D840, 16 bytes long.
 Data: <@&#233;2P&#246;           > 40 E9 32 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000225BE15DDE0, 16 bytes long.
 Data: <&#248;W/P&#246;           > F8 57 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000225BE15DED0, 16 bytes long.
 Data: <&#216;W/P&#246;           > D8 57 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000225BE15D1B0, 16 bytes long.
 Data: <P /P&#246;           > 50 04 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000225BE15DF70, 16 bytes long.
 Data: <0 /P&#246;           > 30 04 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000225BE15DD40, 16 bytes long.
 Data: <&#224; /P&#246;           > E0 02 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000225BE15D7F0, 16 bytes long.
 Data: <  /P&#246;           > 10 04 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000225BE15DC50, 16 bytes long.
 Data: <p /P&#246;           > 70 04 2F 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000225BE15DE30, 16 bytes long.
 Data: < &#192;-P&#246;           > 18 C0 2D 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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