Task 38623092

Name p38_A24_A11_r0_1-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND8392_0
Workunit 31573759
Created 21 Apr 2026, 5:23:17 UTC
Sent 21 Apr 2026, 5:23:22 UTC
Report deadline 26 Apr 2026, 5:23:22 UTC
Received 22 Apr 2026, 3:46:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 9 hours 29 min 58 sec
CPU time 9 hours 11 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.52 MB
Peak swap size 8.40 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:18:04 (14508): wrapper (7.9.26016): starting
14:18:04 (14508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
14:18:05 (14508): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:05 (14508): 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\1\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\1\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
23:45:50 (14508): C:/Windows/system32/cmd.exe exited; CPU time 33064.609375
23:45:50 (14508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 531178727 bytes.
Dumping objects ->
{3835430} normal block at 0x0000014FA3CB3450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000014FA3CB4100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000014FA3CB34C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x0000014FA1F43AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x0000014FA1F43A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x0000014FA3C28250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x0000014FA1F3D230, 8 bytes long.
 Data: <  O&#162;O   > 00 00 4F A2 4F 01 00 00 
{3833959} normal block at 0x0000014FA1F3D000, 8 bytes long.
 Data: <p&#214;&#242;&#161;O   > 70 D6 F2 A1 4F 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014FA1F31DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014FA1F309B0, 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 0x0000014FA1F45B40, 16 bytes long.
 Data: <&#200;d&#244;&#161;O           > C8 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014FA1F45500, 16 bytes long.
 Data: <&#160;d&#244;&#161;O           > A0 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014FA1F415B0, 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 0x0000014FA1F45870, 16 bytes long.
 Data: <xd&#244;&#161;O           > 78 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014FA1F45A00, 16 bytes long.
 Data: <Pd&#244;&#161;O           > 50 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014FA1F452D0, 16 bytes long.
 Data: <(d&#244;&#161;O           > 28 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014FA1F45D20, 16 bytes long.
 Data: < d&#244;&#161;O           > 00 64 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014FA1F43910, 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 0x0000014FA1F451E0, 16 bytes long.
 Data: <  &#243;&#161;O           > 08 15 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014FA1F40D70, 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 0x0000014FA1F45AA0, 16 bytes long.
 Data: <&#224; &#243;&#161;O           > E0 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014FA1F454B0, 16 bytes long.
 Data: <&#184; &#243;&#161;O           > B8 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014FA1F45F00, 16 bytes long.
 Data: <  &#243;&#161;O           > 90 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014FA1F459B0, 16 bytes long.
 Data: <h &#243;&#161;O           > 68 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014FA1F45370, 16 bytes long.
 Data: <@ &#243;&#161;O           > 40 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014FA1F46040, 16 bytes long.
 Data: <  &#243;&#161;O           > 18 14 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014FA1F41250, 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 0x0000014FA1F45F50, 16 bytes long.
 Data: <&#240; &#243;&#161;O           > F0 13 F3 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014FA1F313F0, 320 bytes long.
 Data: <P_&#244;&#161;O   P &#244;&#161;O   > 50 5F F4 A1 4F 01 00 00 50 12 F4 A1 4F 01 00 00 
{275} normal block at 0x0000014FA1F45EB0, 16 bytes long.
 Data: <&#224;c&#244;&#161;O           > E0 63 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014FA1F45320, 16 bytes long.
 Data: <&#184;c&#244;&#161;O           > B8 63 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014FA1F40C50, 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 0x0000014FA1F45820, 16 bytes long.
 Data: < c&#244;&#161;O           > 90 63 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014FA1F40890, 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 0x0000014FA1F453C0, 16 bytes long.
 Data: <&#216;b&#244;&#161;O           > D8 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014FA1F45460, 16 bytes long.
 Data: <&#176;b&#244;&#161;O           > B0 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014FA1F45230, 16 bytes long.
 Data: < b&#244;&#161;O           > 88 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014FA1F45C80, 16 bytes long.
 Data: <`b&#244;&#161;O           > 60 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014FA1F45640, 16 bytes long.
 Data: <8b&#244;&#161;O           > 38 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014FA1F45690, 16 bytes long.
 Data: < b&#244;&#161;O           > 10 62 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014FA1F455F0, 16 bytes long.
 Data: <@;&#244;&#161;O           > 40 3B F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014FA1F43B40, 40 bytes long.
 Data: <&#240;U&#244;&#161;O   P&#130;&#194;&#163;O   > F0 55 F4 A1 4F 01 00 00 50 82 C2 A3 4F 01 00 00 
{261} normal block at 0x0000014FA1F45C30, 16 bytes long.
 Data: <&#240;a&#244;&#161;O           > F0 61 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014FA1F45410, 16 bytes long.
 Data: <&#200;a&#244;&#161;O           > C8 61 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014FA1F41550, 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 0x0000014FA1F45910, 16 bytes long.
 Data: <&#160;a&#244;&#161;O           > A0 61 F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014FA1F461A0, 992 bytes long.
 Data: < Y&#244;&#161;O   P &#244;&#161;O   > 10 59 F4 A1 4F 01 00 00 50 15 F4 A1 4F 01 00 00 
{93} normal block at 0x0000014FA1F40710, 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 0x0000014FA1F3CF60, 16 bytes long.
 Data: < <&#244;&#161;O           > 20 3C F4 A1 4F 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000014FA1F43C20, 40 bytes long.
 Data: <`&#207;&#243;&#161;O     &#244;&#161;O   > 60 CF F3 A1 4F 01 00 00 10 07 F4 A1 4F 01 00 00 
{70} normal block at 0x0000014FA1F3D0A0, 16 bytes long.
 Data: < &#234;+e&#247;           > 80 EA 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014FA1F3D550, 16 bytes long.
 Data: <@&#233;+e&#247;           > 40 E9 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014FA1F3D5A0, 16 bytes long.
 Data: <&#248;W(e&#247;           > F8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014FA1F3D050, 16 bytes long.
 Data: <&#216;W(e&#247;           > D8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014FA1F3D140, 16 bytes long.
 Data: <P (e&#247;           > 50 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014FA1F3D190, 16 bytes long.
 Data: <0 (e&#247;           > 30 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014FA1F3CFB0, 16 bytes long.
 Data: <&#224; (e&#247;           > E0 02 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014FA1F3DA00, 16 bytes long.
 Data: <  (e&#247;           > 10 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014FA1F3D370, 16 bytes long.
 Data: <p (e&#247;           > 70 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014FA1F3D410, 16 bytes long.
 Data: < &#192;&e&#247;           > 18 C0 26 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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