Task 38644100

Name shp2_A14_A09_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND7474_0
Workunit 31589940
Created 8 May 2026, 4:00:31 UTC
Sent 8 May 2026, 4:00:34 UTC
Report deadline 13 May 2026, 4:00:34 UTC
Received 8 May 2026, 15:28:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 8 hours 13 min 2 sec
CPU time 8 hours 13 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 914.64 MB
Peak swap size 13.47 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
02:10:24 (8556): wrapper (7.9.26016): starting
02:10:24 (8556): 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
02:10:28 (8556): Library/usr/bin/tar.exe exited; CPU time 6588.250000
02:10:28 (8556): 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\5\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\5\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
08:27:23 (8556): C:/Windows/system32/cmd.exe exited; CPU time 22994.234375
08:27:23 (8556): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 287667167 bytes.
Dumping objects ->
{3835322} normal block at 0x0000023DBDEBC7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000023DBDEBC890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000023DBDEBC6D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000023DBC124890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000023DBC124820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000023DBDF09840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000023DBDE309D0, 155 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) : {3835233} normal block at 0x0000023DBC11A9C0, 8 bytes long.
 Data: <  ~&#188;=   > 00 00 7E BC 3D 02 00 00 
{3834585} normal block at 0x0000023DBDE30AB0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000023DBC11A380, 8 bytes long.
 Data: <&#176;&#227;&#225;&#189;=   > B0 E3 E1 BD 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023DBC120A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023DBC1160F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000023DBC125FC0, 16 bytes long.
 Data: < g &#188;=           > 18 67 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DBC125700, 16 bytes long.
 Data: <&#240;f &#188;=           > F0 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023DBC1202B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000023DBC125BB0, 16 bytes long.
 Data: <&#200;f &#188;=           > C8 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DBC125980, 16 bytes long.
 Data: <&#160;f &#188;=           > A0 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DBC1261A0, 16 bytes long.
 Data: <xf &#188;=           > 78 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DBC125610, 16 bytes long.
 Data: <Pf &#188;=           > 50 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DBC124AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000023DBC125B60, 16 bytes long.
 Data: <&#248;  &#188;=           > F8 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DBC1200D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000023DBC1256B0, 16 bytes long.
 Data: <&#208;  &#188;=           > D0 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DBC125430, 16 bytes long.
 Data: <&#168;  &#188;=           > A8 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DBC125CF0, 16 bytes long.
 Data: <   &#188;=           > 80 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DBC125520, 16 bytes long.
 Data: <X  &#188;=           > 58 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DBC126380, 16 bytes long.
 Data: <0  &#188;=           > 30 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DBC125660, 16 bytes long.
 Data: <   &#188;=           > 08 90 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DBC11FB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000023DBC125F70, 16 bytes long.
 Data: <&#224;  &#188;=           > E0 8F 11 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023DBC118FE0, 320 bytes long.
 Data: <p_ &#188;=    &#251; &#188;=   > 70 5F 12 BC 3D 02 00 00 90 FB 11 BC 3D 02 00 00 
{276} normal block at 0x0000023DBC126010, 16 bytes long.
 Data: <0f &#188;=           > 30 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DBC126240, 16 bytes long.
 Data: < f &#188;=           > 08 66 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023DBC11FB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000023DBC126290, 16 bytes long.
 Data: <&#224;e &#188;=           > E0 65 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DBC120610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000023DBC125930, 16 bytes long.
 Data: <(e &#188;=           > 28 65 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DBC125F20, 16 bytes long.
 Data: < e &#188;=           > 00 65 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DBC125480, 16 bytes long.
 Data: <&#216;d &#188;=           > D8 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DBC125DE0, 16 bytes long.
 Data: <&#176;d &#188;=           > B0 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DBC125B10, 16 bytes long.
 Data: < d &#188;=           > 88 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DBC1258E0, 16 bytes long.
 Data: <`d &#188;=           > 60 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DBC125570, 16 bytes long.
 Data: <PJ &#188;=           > 50 4A 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023DBC124A50, 40 bytes long.
 Data: <pU &#188;=   @ &#240;&#189;=   > 70 55 12 BC 3D 02 00 00 40 98 F0 BD 3D 02 00 00 
{262} normal block at 0x0000023DBC125AC0, 16 bytes long.
 Data: <@d &#188;=           > 40 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DBC125C00, 16 bytes long.
 Data: < d &#188;=           > 18 64 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023DBC11FA70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000023DBC125ED0, 16 bytes long.
 Data: <&#240;c &#188;=           > F0 63 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023DBC1263F0, 992 bytes long.
 Data: <&#208;^ &#188;=   p&#250; &#188;=   > D0 5E 12 BC 3D 02 00 00 70 FA 11 BC 3D 02 00 00 
{94} normal block at 0x0000023DBC120250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000023DBC11A8D0, 16 bytes long.
 Data: <@N &#188;=           > 40 4E 12 BC 3D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023DBC124E40, 40 bytes long.
 Data: <&#208;&#168; &#188;=   P  &#188;=   > D0 A8 11 BC 3D 02 00 00 50 02 12 BC 3D 02 00 00 
{71} normal block at 0x0000023DBC11A290, 16 bytes long.
 Data: < &#234;&#237;&#182;&#247;           > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023DBC11A3D0, 16 bytes long.
 Data: <@&#233;&#237;&#182;&#247;           > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DBC11AEC0, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DBC11A6A0, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DBC11AE70, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DBC11AA60, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DBC11A970, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DBC11A880, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DBC11ADD0, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DBC11B0A0, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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