Task 38644646

Name shp2_A14_A09_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND7474_1
Workunit 31590013
Created 9 May 2026, 4:29:52 UTC
Sent 9 May 2026, 4:29:56 UTC
Report deadline 14 May 2026, 4:29:56 UTC
Received 9 May 2026, 8:35:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 4 hours 5 min 40 sec
CPU time 4 hours 5 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 935.11 MB
Peak swap size 13.37 GB
Peak disk usage 4.09 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
07:34:47 (37388): wrapper (7.9.26016): starting
07:34:47 (37388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
07:34:48 (37388): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:34:48 (37388): 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\7\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\7\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
11:35:19 (37388): C:/Windows/system32/cmd.exe exited; CPU time 14747.328125
11:35:19 (37388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 263832203 bytes.
Dumping objects ->
{3835650} normal block at 0x00000191C31AEA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000191C31AE4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000191C31AEBD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000191C31AE460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000191C30D6DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835575} normal block at 0x00000191C4DD8EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x00000191C312F880, 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) : {3835561} normal block at 0x00000191C30CB100, 8 bytes long.
 Data: <  O&#195;&#145;   > 00 00 4F C3 91 01 00 00 
{3834738} normal block at 0x00000191C312F7B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x00000191C30CB6A0, 8 bytes long.
 Data: < &#183;&#226;&#196;&#145;   > 10 B7 E2 C4 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000191C30C3710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000191C30C3E90, 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 0x00000191C30D7F40, 16 bytes long.
 Data: <&#200;  &#195;&#145;           > C8 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000191C30D7630, 16 bytes long.
 Data: <&#160;  &#195;&#145;           > A0 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000191C30D1CA0, 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 0x00000191C30D75E0, 16 bytes long.
 Data: <x  &#195;&#145;           > 78 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000191C30D7EF0, 16 bytes long.
 Data: <P  &#195;&#145;           > 50 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000191C30D8440, 16 bytes long.
 Data: <(  &#195;&#145;           > 28 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000191C30D83F0, 16 bytes long.
 Data: <   &#195;&#145;           > 00 88 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000191C30D70E0, 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 0x00000191C30D83A0, 16 bytes long.
 Data: <8  &#195;&#145;           > 38 20 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000191C30D1760, 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 0x00000191C30D7C20, 16 bytes long.
 Data: <   &#195;&#145;           > 10 20 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000191C30D7BD0, 16 bytes long.
 Data: <&#232;  &#195;&#145;           > E8 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191C30D8260, 16 bytes long.
 Data: <&#192;  &#195;&#145;           > C0 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000191C30D7FE0, 16 bytes long.
 Data: <   &#195;&#145;           > 98 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000191C30D8120, 16 bytes long.
 Data: <p  &#195;&#145;           > 70 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000191C30D7B30, 16 bytes long.
 Data: <H  &#195;&#145;           > 48 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000191C30D1FA0, 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 0x00000191C30D7EA0, 16 bytes long.
 Data: <   &#195;&#145;           > 20 1F 0C C3 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000191C30C1F20, 320 bytes long.
 Data: <&#160;~ &#195;&#145;   &#160;  &#195;&#145;   > A0 7E 0D C3 91 01 00 00 A0 1F 0D C3 91 01 00 00 
{282} normal block at 0x00000191C30D8030, 16 bytes long.
 Data: <&#224;&#135; &#195;&#145;           > E0 87 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000191C30D84E0, 16 bytes long.
 Data: <&#184;&#135; &#195;&#145;           > B8 87 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000191C30D1AC0, 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 0x00000191C30D8350, 16 bytes long.
 Data: < &#135; &#195;&#145;           > 90 87 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000191C30D15E0, 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 0x00000191C30D79A0, 16 bytes long.
 Data: <&#216;&#134; &#195;&#145;           > D8 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000191C30D7E50, 16 bytes long.
 Data: <&#176;&#134; &#195;&#145;           > B0 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000191C30D7AE0, 16 bytes long.
 Data: < &#134; &#195;&#145;           > 88 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000191C30D7900, 16 bytes long.
 Data: <`&#134; &#195;&#145;           > 60 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000191C30D7E00, 16 bytes long.
 Data: <8&#134; &#195;&#145;           > 38 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000191C30D7A40, 16 bytes long.
 Data: < &#134; &#195;&#145;           > 10 86 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000191C30D78B0, 16 bytes long.
 Data: < s &#195;&#145;           > 80 73 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000191C30D7380, 40 bytes long.
 Data: <&#176;x &#195;&#145;   &#192;&#142;&#221;&#196;&#145;   > B0 78 0D C3 91 01 00 00 C0 8E DD C4 91 01 00 00 
{268} normal block at 0x00000191C30D7770, 16 bytes long.
 Data: <&#240;&#133; &#195;&#145;           > F0 85 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000191C30D8210, 16 bytes long.
 Data: <&#200;&#133; &#195;&#145;           > C8 85 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000191C30D1BE0, 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 0x00000191C30D7D60, 16 bytes long.
 Data: <&#160;&#133; &#195;&#145;           > A0 85 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000191C30D85A0, 992 bytes long.
 Data: <`} &#195;&#145;   &#224;  &#195;&#145;   > 60 7D 0D C3 91 01 00 00 E0 1B 0D C3 91 01 00 00 
{100} normal block at 0x00000191C30D1DC0, 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 0x00000191C30CB1A0, 16 bytes long.
 Data: <pp &#195;&#145;           > 70 70 0D C3 91 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000191C30D7070, 40 bytes long.
 Data: <&#160;&#177; &#195;&#145;   &#192;  &#195;&#145;   > A0 B1 0C C3 91 01 00 00 C0 1D 0D C3 91 01 00 00 
{77} normal block at 0x00000191C30CBE20, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000191C30CB740, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000191C30CB650, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000191C30CBCE0, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000191C30CB920, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000191C30CBE70, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000191C30CB5B0, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000191C30CB830, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000191C30CB510, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000191C30CBC40, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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