Task 38604563

Name p38_A19_A11_r0_3-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND1528_0
Workunit 31558668
Created 12 Apr 2026, 8:53:34 UTC
Sent 12 Apr 2026, 8:53:37 UTC
Report deadline 17 Apr 2026, 8:53:37 UTC
Received 13 Apr 2026, 12:02:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 7 hours 15 min 22 sec
CPU time 6 hours 14 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.46 MB
Peak swap size 11.42 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:50:50 (29300): wrapper (7.9.26016): starting
05:50:50 (29300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A11_0.pdb
QB_A19_A11_0.xml
QB_A19_A11.inpcrd
QB_A19_A11_input.yaml
QB_A19_A11.pdb
QB_A19_A11.prmtop
QB_A19_A11_sys.xml
run.bat
run.sh
05:50:58 (29300): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:50:58 (29300): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
14:01:41 (29300): C:/Windows/system32/cmd.exe exited; CPU time 22443.515625
14:01:41 (29300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 711885223 bytes.
Dumping objects ->
{3835218} normal block at 0x0000011126CA1330, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x0000011126DE40D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x0000011126DE4AF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x0000011126DE4190, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x0000011126DE5630, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x0000011126CA0990, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x00000111251AE900, 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) : {3835128} normal block at 0x0000011125158DE0, 8 bytes long.
 Data: <   %    > 00 00 10 25 11 01 00 00 
{3834530} normal block at 0x00000111251AE830, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000011125159100, 8 bytes long.
 Data: <&#224;'&#226;&    > E0 27 E2 26 11 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000011125162E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001112514AC90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000011125164520, 16 bytes long.
 Data: < P %            > 88 50 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011125164980, 16 bytes long.
 Data: <`P %            > 60 50 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001112515FDF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000011125164480, 16 bytes long.
 Data: <8P %            > 38 50 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011125163E40, 16 bytes long.
 Data: < P %            > 10 50 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000111251646B0, 16 bytes long.
 Data: <&#232;O %            > E8 4F 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011125164C00, 16 bytes long.
 Data: <&#192;O %            > C0 4F 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001112515E270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000011125164B10, 16 bytes long.
 Data: <&#184;&#239; %            > B8 EF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011125160150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000011125164AC0, 16 bytes long.
 Data: < &#239; %            > 90 EF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011125164A20, 16 bytes long.
 Data: <h&#239; %            > 68 EF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000111251649D0, 16 bytes long.
 Data: <@&#239; %            > 40 EF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011125164750, 16 bytes long.
 Data: < &#239; %            > 18 EF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000111251643E0, 16 bytes long.
 Data: <&#240;&#238; %            > F0 EE 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000111251644D0, 16 bytes long.
 Data: <&#200;&#238; %            > C8 EE 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000111251600F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000011125164250, 16 bytes long.
 Data: <&#160;&#238; %            > A0 EE 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001112515EEA0, 320 bytes long.
 Data: <PB %    &#240;  %    > 50 42 16 25 11 01 00 00 F0 00 16 25 11 01 00 00 
{270} normal block at 0x0000011125164020, 16 bytes long.
 Data: <&#160;O %            > A0 4F 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011125164610, 16 bytes long.
 Data: <xO %            > 78 4F 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001112515FA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000011125164390, 16 bytes long.
 Data: <PO %            > 50 4F 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001112515F550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000011125164340, 16 bytes long.
 Data: < N %            > 98 4E 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011125164890, 16 bytes long.
 Data: <pN %            > 70 4E 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000111251645C0, 16 bytes long.
 Data: <HN %            > 48 4E 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011125164660, 16 bytes long.
 Data: < N %            > 20 4E 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011125164C50, 16 bytes long.
 Data: <&#248;M %            > F8 4D 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011125164CA0, 16 bytes long.
 Data: <&#208;M %            > D0 4D 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000111251642A0, 16 bytes long.
 Data: <&#208;&#223; %            > D0 DF 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001112515DFD0, 40 bytes long.
 Data: <&#160;B %     	&#202;&    > A0 42 16 25 11 01 00 00 90 09 CA 26 11 01 00 00 
{256} normal block at 0x0000011125164110, 16 bytes long.
 Data: <&#176;M %            > B0 4D 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011125164BB0, 16 bytes long.
 Data: < M %            > 88 4D 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001112515FC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000011125164930, 16 bytes long.
 Data: <`M %            > 60 4D 16 25 11 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000011125164D60, 992 bytes long.
 Data: <0I %     &#252; %    > 30 49 16 25 11 01 00 00 10 FC 15 25 11 01 00 00 
{88} normal block at 0x000001112515FCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000011125158E30, 16 bytes long.
 Data: <0&#228; %            > 30 E4 15 25 11 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001112515E430, 40 bytes long.
 Data: <0&#142; %    &#208;&#252; %    > 30 8E 15 25 11 01 00 00 D0 FC 15 25 11 01 00 00 
{65} normal block at 0x0000011125159A60, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011125159510, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011125159920, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000111251598D0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011125159380, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000111251599C0, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011125159830, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000111251597E0, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000011125159970, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000011125158C50, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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