Task 38601907

Name BACE_A15_A06_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND0417_1
Workunit 31556387
Created 9 Apr 2026, 19:07:30 UTC
Sent 9 Apr 2026, 19:07:36 UTC
Report deadline 14 Apr 2026, 19:07:36 UTC
Received 10 Apr 2026, 0:23:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 0 min 43 sec
CPU time 3 hours 59 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.75 MB
Peak swap size 6.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:23:10 (43252): wrapper (7.9.26016): starting
15:23:10 (43252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
15:23:11 (43252): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:23:11 (43252): 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
19:23:06 (43252): C:/Windows/system32/cmd.exe exited; CPU time 14388.281250
19:23:06 (43252): 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: 278830575 bytes.
Dumping objects ->
{3835570} normal block at 0x000001FC47650B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001FC47650E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001FC476512C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001FC476515D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001FC47650FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001FC47797B90, 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) : {3835482} normal block at 0x000001FC45B7BD40, 8 bytes long.
 Data: <  &#242;E&#252;   > 00 00 F2 45 FC 01 00 00 
{3833973} normal block at 0x000001FC45B7BA20, 8 bytes long.
 Data: < Y&#130;G&#252;   > 00 59 82 47 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FC45B71600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FC45B72830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001FC45B87520, 16 bytes long.
 Data: <&#168;~&#184;E&#252;           > A8 7E B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FC45B86D00, 16 bytes long.
 Data: < ~&#184;E&#252;           > 80 7E B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FC45B80E30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001FC45B86F80, 16 bytes long.
 Data: <X~&#184;E&#252;           > 58 7E B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FC45B87480, 16 bytes long.
 Data: <0~&#184;E&#252;           > 30 7E B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FC45B87430, 16 bytes long.
 Data: < ~&#184;E&#252;           > 08 7E B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FC45B873E0, 16 bytes long.
 Data: <&#224;}&#184;E&#252;           > E0 7D B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC45B83480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001FC45B87840, 16 bytes long.
 Data: <h &#183;E&#252;           > 68 0A B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC45B80AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001FC45B86D50, 16 bytes long.
 Data: <@ &#183;E&#252;           > 40 0A B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC45B876B0, 16 bytes long.
 Data: <  &#183;E&#252;           > 18 0A B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC45B879D0, 16 bytes long.
 Data: <&#240;	&#183;E&#252;           > F0 09 B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC45B872F0, 16 bytes long.
 Data: <&#200;	&#183;E&#252;           > C8 09 B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC45B87390, 16 bytes long.
 Data: <&#160;	&#183;E&#252;           > A0 09 B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC45B86F30, 16 bytes long.
 Data: <x	&#183;E&#252;           > 78 09 B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC45B80A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001FC45B877A0, 16 bytes long.
 Data: <P	&#183;E&#252;           > 50 09 B7 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC45B70950, 320 bytes long.
 Data: <&#160;w&#184;E&#252;   p &#184;E&#252;   > A0 77 B8 45 FC 01 00 00 70 0A B8 45 FC 01 00 00 
{282} normal block at 0x000001FC45B87750, 16 bytes long.
 Data: <&#192;}&#184;E&#252;           > C0 7D B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC45B86E40, 16 bytes long.
 Data: < }&#184;E&#252;           > 98 7D B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC45B80A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001FC45B872A0, 16 bytes long.
 Data: <p}&#184;E&#252;           > 70 7D B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC45B81130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001FC45B878E0, 16 bytes long.
 Data: <&#184;|&#184;E&#252;           > B8 7C B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC45B87110, 16 bytes long.
 Data: < |&#184;E&#252;           > 90 7C B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC45B87250, 16 bytes long.
 Data: <h|&#184;E&#252;           > 68 7C B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC45B874D0, 16 bytes long.
 Data: <@|&#184;E&#252;           > 40 7C B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC45B86E90, 16 bytes long.
 Data: < |&#184;E&#252;           > 18 7C B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC45B87200, 16 bytes long.
 Data: <&#240;{&#184;E&#252;           > F0 7B B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC45B87570, 16 bytes long.
 Data: <&#192;2&#184;E&#252;           > C0 32 B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC45B832C0, 40 bytes long.
 Data: <pu&#184;E&#252;    {yG&#252;   > 70 75 B8 45 FC 01 00 00 90 7B 79 47 FC 01 00 00 
{268} normal block at 0x000001FC45B87340, 16 bytes long.
 Data: <&#208;{&#184;E&#252;           > D0 7B B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC45B86CB0, 16 bytes long.
 Data: <&#168;{&#184;E&#252;           > A8 7B B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC45B81610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001FC45B86EE0, 16 bytes long.
 Data: < {&#184;E&#252;           > 80 7B B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC45B87B80, 992 bytes long.
 Data: <&#224;n&#184;E&#252;     &#184;E&#252;   > E0 6E B8 45 FC 01 00 00 10 16 B8 45 FC 01 00 00 
{100} normal block at 0x000001FC45B80D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001FC45B7C0B0, 16 bytes long.
 Data: < 4&#184;E&#252;           > 10 34 B8 45 FC 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001FC45B83410, 40 bytes long.
 Data: <&#176;&#192;&#183;E&#252;     &#184;E&#252;   > B0 C0 B7 45 FC 01 00 00 10 0D B8 45 FC 01 00 00 
{77} normal block at 0x000001FC45B7BCF0, 16 bytes long.
 Data: < &#234;&#236;&#206;&#247;           > 80 EA EC CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FC45B7BF70, 16 bytes long.
 Data: <@&#233;&#236;&#206;&#247;           > 40 E9 EC CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FC45B7B430, 16 bytes long.
 Data: <&#248;W&#233;&#206;&#247;           > F8 57 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FC45B7B980, 16 bytes long.
 Data: <&#216;W&#233;&#206;&#247;           > D8 57 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FC45B7B4D0, 16 bytes long.
 Data: <P &#233;&#206;&#247;           > 50 04 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FC45B7B7F0, 16 bytes long.
 Data: <0 &#233;&#206;&#247;           > 30 04 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FC45B7BCA0, 16 bytes long.
 Data: <&#224; &#233;&#206;&#247;           > E0 02 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC45B7BE30, 16 bytes long.
 Data: <  &#233;&#206;&#247;           > 10 04 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC45B7C240, 16 bytes long.
 Data: <p &#233;&#206;&#247;           > 70 04 E9 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC45B7BAC0, 16 bytes long.
 Data: < &#192;&#231;&#206;&#247;           > 18 C0 E7 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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