Task 38638652

Name shp2_A14_A09_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND7236_1
Workunit 31585450
Created 30 Apr 2026, 8:59:21 UTC
Sent 30 Apr 2026, 8:59:27 UTC
Report deadline 5 May 2026, 8:59:27 UTC
Received 1 May 2026, 18:43:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 10 hours 53 min 27 sec
CPU time 9 hours 20 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 899.21 MB
Peak swap size 11.76 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:22:59 (27496): wrapper (7.9.26016): starting
08:23:29 (27496): 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
08:24:08 (27496): Library/usr/bin/tar.exe exited; CPU time 0.187500
08:24:08 (27496): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
20:41:52 (27496): C:/Windows/system32/cmd.exe exited; CPU time 33609.453125
20:41:52 (27496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 926378593 bytes.
Dumping objects ->
{3835218} normal block at 0x00000231D8A50A70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x00000231D8B95820, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x00000231D8B951C0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x00000231D8B95880, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x00000231D8B95220, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x00000231D8A51480, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x00000231D8B20C70, 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) : {3835128} normal block at 0x00000231D6EF88D0, 8 bytes long.
 Data: <  &#148;&#216;1   > 00 00 94 D8 31 02 00 00 
{3834530} normal block at 0x00000231D8B20D40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000231D6EF8100, 8 bytes long.
 Data: <&#192; &#185;&#216;1   > C0 80 B9 D8 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000231D6F03CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000231D6F00970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000231D6F05900, 16 bytes long.
 Data: < `&#240;&#214;1           > 08 60 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231D6F05810, 16 bytes long.
 Data: <&#224;_&#240;&#214;1           > E0 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000231D6EFE3C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000231D6F04E10, 16 bytes long.
 Data: <&#184;_&#240;&#214;1           > B8 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000231D6F05770, 16 bytes long.
 Data: < _&#240;&#214;1           > 90 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231D6F052C0, 16 bytes long.
 Data: <h_&#240;&#214;1           > 68 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231D6F05720, 16 bytes long.
 Data: <@_&#240;&#214;1           > 40 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231D6EFD150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000231D6F05680, 16 bytes long.
 Data: < 	&#240;&#214;1           > 08 09 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231D6EFE240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000231D6F04D70, 16 bytes long.
 Data: <&#224; &#240;&#214;1           > E0 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231D6F059A0, 16 bytes long.
 Data: <&#184; &#240;&#214;1           > B8 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231D6F05040, 16 bytes long.
 Data: <  &#240;&#214;1           > 90 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231D6F054F0, 16 bytes long.
 Data: <h &#240;&#214;1           > 68 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231D6F04DC0, 16 bytes long.
 Data: <@ &#240;&#214;1           > 40 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231D6F05630, 16 bytes long.
 Data: <  &#240;&#214;1           > 18 08 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231D6EFE300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000231D6F054A0, 16 bytes long.
 Data: <&#240; &#240;&#214;1           > F0 07 F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000231D6F007F0, 320 bytes long.
 Data: <&#160;T&#240;&#214;1    &#227;&#239;&#214;1   > A0 54 F0 D6 31 02 00 00 00 E3 EF D6 31 02 00 00 
{270} normal block at 0x00000231D6F05450, 16 bytes long.
 Data: < _&#240;&#214;1           > 20 5F F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231D6F04D20, 16 bytes long.
 Data: <&#248;^&#240;&#214;1           > F8 5E F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231D6EFED20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000231D6F05C70, 16 bytes long.
 Data: <&#208;^&#240;&#214;1           > D0 5E F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231D6EFE4E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000231D6F05130, 16 bytes long.
 Data: < ^&#240;&#214;1           > 18 5E F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231D6F05540, 16 bytes long.
 Data: <&#240;]&#240;&#214;1           > F0 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000231D6F05AE0, 16 bytes long.
 Data: <&#200;]&#240;&#214;1           > C8 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231D6F05400, 16 bytes long.
 Data: <&#160;]&#240;&#214;1           > A0 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231D6F05360, 16 bytes long.
 Data: <x]&#240;&#214;1           > 78 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000231D6F053B0, 16 bytes long.
 Data: <P]&#240;&#214;1           > 50 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000231D6F04FA0, 16 bytes long.
 Data: <&#208;&#205;&#239;&#214;1           > D0 CD EF D6 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000231D6EFCDD0, 40 bytes long.
 Data: <&#160;O&#240;&#214;1     &#165;&#216;1   > A0 4F F0 D6 31 02 00 00 80 14 A5 D8 31 02 00 00 
{256} normal block at 0x00000231D6F04F50, 16 bytes long.
 Data: <0]&#240;&#214;1           > 30 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000231D6F05950, 16 bytes long.
 Data: < ]&#240;&#214;1           > 08 5D F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000231D6EFE660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000231D6F05310, 16 bytes long.
 Data: <&#224;\&#240;&#214;1           > E0 5C F0 D6 31 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000231D6F05CE0, 992 bytes long.
 Data: < S&#240;&#214;1   `&#230;&#239;&#214;1   > 10 53 F0 D6 31 02 00 00 60 E6 EF D6 31 02 00 00 
{88} normal block at 0x00000231D6EFE9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000231D6EF83D0, 16 bytes long.
 Data: <0&#210;&#239;&#214;1           > 30 D2 EF D6 31 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000231D6EFD230, 40 bytes long.
 Data: <&#208;&#131;&#239;&#214;1   &#192;&#233;&#239;&#214;1   > D0 83 EF D6 31 02 00 00 C0 E9 EF D6 31 02 00 00 
{65} normal block at 0x00000231D6EF7ED0, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000231D6EF81F0, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231D6EF8010, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231D6EF8830, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000231D6EF8D80, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000231D6EF8D30, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000231D6EF8150, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000231D6EF8A60, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000231D6EF86F0, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000231D6EF8650, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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