Task 38598324

Name p38_A27_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4429_5
Workunit 31553364
Created 8 Apr 2026, 9:24:54 UTC
Sent 8 Apr 2026, 9:35:14 UTC
Report deadline 13 Apr 2026, 9:35:14 UTC
Received 9 Apr 2026, 9:03:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 12 hours 47 min 54 sec
CPU time 12 hours 47 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.57 MB
Peak swap size 5.35 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:00:07 (23204): wrapper (7.9.26016): starting
22:00:07 (23204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A20_0.pdb
QB_A27_A20_0.xml
QB_A27_A20.inpcrd
QB_A27_A20_input.yaml
QB_A27_A20.pdb
QB_A27_A20.prmtop
QB_A27_A20_sys.xml
run.bat
run.sh
22:00:16 (23204): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:00:16 (23204): 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\6\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\6\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
11:01:04 (23204): C:/Windows/system32/cmd.exe exited; CPU time 46074.875000
11:01:04 (23204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 765179674 bytes.
Dumping objects ->
{3835278} normal block at 0x000001E4AFF91410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001E4AFF91560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001E4AFF90D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001E4AFF916B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001E4AFF90AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001E4B0132290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001E4B014AE50, 85 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) : {3835189} normal block at 0x000001E4AE616740, 8 bytes long.
 Data: <  _&#174;&#228;   > 00 00 5F AE E4 01 00 00 
{3834561} normal block at 0x000001E4B014AA90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001E4AE6165B0, 8 bytes long.
 Data: <&#192;( &#176;&#228;   > C0 28 19 B0 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E4AE6211E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4AE60CA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E4AE622CC0, 16 bytes long.
 Data: <&#216;6b&#174;&#228;           > D8 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4AE622400, 16 bytes long.
 Data: <&#176;6b&#174;&#228;           > B0 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4AE61D730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E4AE622BD0, 16 bytes long.
 Data: < 6b&#174;&#228;           > 88 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4AE622A90, 16 bytes long.
 Data: <`6b&#174;&#228;           > 60 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4AE622EA0, 16 bytes long.
 Data: <86b&#174;&#228;           > 38 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4AE6225E0, 16 bytes long.
 Data: < 6b&#174;&#228;           > 10 36 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4AE61B910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E4AE622360, 16 bytes long.
 Data: < ]`&#174;&#228;           > 98 5D 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4AE61D7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E4AE622220, 16 bytes long.
 Data: <p]`&#174;&#228;           > 70 5D 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4AE622860, 16 bytes long.
 Data: <H]`&#174;&#228;           > 48 5D 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4AE622AE0, 16 bytes long.
 Data: < ]`&#174;&#228;           > 20 5D 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4AE622A40, 16 bytes long.
 Data: <&#248;\`&#174;&#228;           > F8 5C 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4AE6224F0, 16 bytes long.
 Data: <&#208;\`&#174;&#228;           > D0 5C 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4AE622090, 16 bytes long.
 Data: <&#168;\`&#174;&#228;           > A8 5C 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4AE61D550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E4AE622310, 16 bytes long.
 Data: < \`&#174;&#228;           > 80 5C 60 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4AE605C80, 320 bytes long.
 Data: < #b&#174;&#228;   P&#213;a&#174;&#228;   > 10 23 62 AE E4 01 00 00 50 D5 61 AE E4 01 00 00 
{271} normal block at 0x000001E4AE622540, 16 bytes long.
 Data: <&#240;5b&#174;&#228;           > F0 35 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4AE6223B0, 16 bytes long.
 Data: <&#200;5b&#174;&#228;           > C8 35 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4AE61D370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E4AE6228B0, 16 bytes long.
 Data: <&#160;5b&#174;&#228;           > A0 35 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4AE61CA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E4AE622720, 16 bytes long.
 Data: <&#232;4b&#174;&#228;           > E8 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4AE6224A0, 16 bytes long.
 Data: <&#192;4b&#174;&#228;           > C0 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4AE622C20, 16 bytes long.
 Data: < 4b&#174;&#228;           > 98 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4AE622B80, 16 bytes long.
 Data: <p4b&#174;&#228;           > 70 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4AE622590, 16 bytes long.
 Data: <H4b&#174;&#228;           > 48 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4AE622270, 16 bytes long.
 Data: < 4b&#174;&#228;           > 20 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4AE622EF0, 16 bytes long.
 Data: <&#208;&#179;a&#174;&#228;           > D0 B3 61 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4AE61B3D0, 40 bytes long.
 Data: <&#240;.b&#174;&#228;    " &#176;&#228;   > F0 2E 62 AE E4 01 00 00 90 22 13 B0 E4 01 00 00 
{257} normal block at 0x000001E4AE6221D0, 16 bytes long.
 Data: < 4b&#174;&#228;           > 00 34 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E4AE6226D0, 16 bytes long.
 Data: <&#216;3b&#174;&#228;           > D8 33 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E4AE61D250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E4AE6227C0, 16 bytes long.
 Data: <&#176;3b&#174;&#228;           > B0 33 62 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E4AE6233B0, 992 bytes long.
 Data: <&#192;'b&#174;&#228;   P&#210;a&#174;&#228;   > C0 27 62 AE E4 01 00 00 50 D2 61 AE E4 01 00 00 
{89} normal block at 0x000001E4AE61D2B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E4AE616C40, 16 bytes long.
 Data: <&#224;&#182;a&#174;&#228;           > E0 B6 61 AE E4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E4AE61B6E0, 40 bytes long.
 Data: <@la&#174;&#228;   &#176;&#210;a&#174;&#228;   > 40 6C 61 AE E4 01 00 00 B0 D2 61 AE E4 01 00 00 
{66} normal block at 0x000001E4AE616560, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4AE616D30, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4AE6166F0, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4AE617190, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4AE6167E0, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4AE616B50, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E4AE617410, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E4AE616FB0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E4AE616830, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E4AE617000, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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