Task 38644252

Name shp2_A09_A08_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND2662_1
Workunit 31589976
Created 8 May 2026, 9:22:23 UTC
Sent 8 May 2026, 9:22:25 UTC
Report deadline 13 May 2026, 9:22:25 UTC
Received 8 May 2026, 16:30:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 5 hours 45 min
CPU time 5 hours 39 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 942.20 MB
Peak swap size 13.29 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:46:22 (48192): wrapper (7.9.26016): starting
12:46:22 (48192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
12:46:24 (48192): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:24 (48192): 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
18:30:32 (48192): C:/Windows/system32/cmd.exe exited; CPU time 20370.984375
18:30:32 (48192): 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: 286946505 bytes.
Dumping objects ->
{3835250} normal block at 0x000002402EFD0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002402EFD1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002402EFD0A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000002402EFD12C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002402EFD1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002402F07B440, 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) : {3835162} normal block at 0x000002402D2F73A0, 8 bytes long.
 Data: <  ,-@   > 00 00 2C 2D 40 02 00 00 
{3833957} normal block at 0x000002402D2F71C0, 8 bytes long.
 Data: <&#240;&#234;&#253;.@   > F0 EA FD 2E 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002402D3015C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002402D302500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002402D302CE0, 16 bytes long.
 Data: <&#232;<0-@           > E8 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002402D302BA0, 16 bytes long.
 Data: <&#192;<0-@           > C0 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002402D2FD0B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002402D3031E0, 16 bytes long.
 Data: < <0-@           > 98 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002402D303370, 16 bytes long.
 Data: <p<0-@           > 70 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002402D302E20, 16 bytes long.
 Data: <H<0-@           > 48 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002402D302F60, 16 bytes long.
 Data: < <0-@           > 20 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002402D2FBAC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002402D3030F0, 16 bytes long.
 Data: < $0-@           > 98 24 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002402D2FDCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002402D302830, 16 bytes long.
 Data: <p$0-@           > 70 24 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002402D3027E0, 16 bytes long.
 Data: <H$0-@           > 48 24 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002402D302C40, 16 bytes long.
 Data: < $0-@           > 20 24 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002402D302880, 16 bytes long.
 Data: <&#248;#0-@           > F8 23 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002402D3030A0, 16 bytes long.
 Data: <&#208;#0-@           > D0 23 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002402D303280, 16 bytes long.
 Data: <&#168;#0-@           > A8 23 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002402D2FDD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002402D302AB0, 16 bytes long.
 Data: < #0-@           > 80 23 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002402D302380, 320 bytes long.
 Data: <&#176;*0-@   p&#221;/-@   > B0 2A 30 2D 40 02 00 00 70 DD 2F 2D 40 02 00 00 
{274} normal block at 0x000002402D302A60, 16 bytes long.
 Data: < <0-@           > 00 3C 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002402D302790, 16 bytes long.
 Data: <&#216;;0-@           > D8 3B 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002402D2FDD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002402D303190, 16 bytes long.
 Data: <&#176;;0-@           > B0 3B 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002402D2FD590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002402D302F10, 16 bytes long.
 Data: <&#248;:0-@           > F8 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002402D302740, 16 bytes long.
 Data: <&#208;:0-@           > D0 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002402D302600, 16 bytes long.
 Data: <&#168;:0-@           > A8 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002402D303140, 16 bytes long.
 Data: < :0-@           > 80 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002402D3026F0, 16 bytes long.
 Data: <X:0-@           > 58 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002402D302A10, 16 bytes long.
 Data: <0:0-@           > 30 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002402D303050, 16 bytes long.
 Data: <&#240;&#188;/-@           > F0 BC 2F 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002402D2FBCF0, 40 bytes long.
 Data: <P00-@   @&#180; /@   > 50 30 30 2D 40 02 00 00 40 B4 07 2F 40 02 00 00 
{260} normal block at 0x000002402D302B50, 16 bytes long.
 Data: < :0-@           > 10 3A 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002402D302BF0, 16 bytes long.
 Data: <&#232;90-@           > E8 39 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002402D2FDE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002402D303460, 16 bytes long.
 Data: <&#192;90-@           > C0 39 30 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002402D3039C0, 992 bytes long.
 Data: <`40-@   0&#222;/-@   > 60 34 30 2D 40 02 00 00 30 DE 2F 2D 40 02 00 00 
{92} normal block at 0x000002402D2FD350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002402D2F7670, 16 bytes long.
 Data: <P&#186;/-@           > 50 BA 2F 2D 40 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002402D2FBA50, 40 bytes long.
 Data: <pv/-@   P&#211;/-@   > 70 76 2F 2D 40 02 00 00 50 D3 2F 2D 40 02 00 00 
{69} normal block at 0x000002402D2F7170, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002402D2F6CC0, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002402D2F7620, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002402D2F6BD0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002402D2F7440, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002402D2F6EA0, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002402D2F69A0, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002402D2F68B0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002402D2F6E50, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002402D2F7120, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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