Task 38642507

Name shp2_A08_A13_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND2453_0
Workunit 31589210
Created 6 May 2026, 15:53:30 UTC
Sent 6 May 2026, 15:53:36 UTC
Report deadline 11 May 2026, 15:53:36 UTC
Received 8 May 2026, 13:05:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606121
Run time 8 hours 48 min 14 sec
CPU time 8 hours 43 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,953.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 864.55 MB
Peak swap size 5.69 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:18:57 (9776): wrapper (7.9.26016): starting
06:18:57 (9776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
06:18:59 (9776): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:18:59 (9776): 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 'E:\ProgramData\BOINC\slots\2\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 'E:\ProgramData\BOINC\slots\2\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
15:05:02 (9776): C:/Windows/system32/cmd.exe exited; CPU time 31411.890625
15:05:02 (9776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 493652847 bytes.
Dumping objects ->
{3835253} normal block at 0x0000018F7C9D1170, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000018F7C9D0840, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000018F7C9D1100, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x0000018F7C9D0DF0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000018F7C9D13A0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x0000018F7CA7DAE0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x0000018F7CB668B0, 145 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) : {3835164} normal block at 0x0000018F7AF16560, 8 bytes long.
 Data: <  &#239;z&#143;   > 00 00 EF 7A 8F 01 00 00 
{3834552} normal block at 0x0000018F7CB663D0, 145 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 0x0000018F7AF16790, 8 bytes long.
 Data: <p-&#167;|&#143;   > 70 2D A7 7C 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000018F7AF23230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018F7AF1C100, 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 0x0000018F7AF24AA0, 16 bytes long.
 Data: <hU&#242;z&#143;           > 68 55 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018F7AF24A50, 16 bytes long.
 Data: <@U&#242;z&#143;           > 40 55 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018F7AF1C310, 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 0x0000018F7AF24AF0, 16 bytes long.
 Data: < U&#242;z&#143;           > 18 55 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018F7AF24320, 16 bytes long.
 Data: <&#240;T&#242;z&#143;           > F0 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018F7AF25040, 16 bytes long.
 Data: <&#200;T&#242;z&#143;           > C8 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018F7AF24640, 16 bytes long.
 Data: <&#160;T&#242;z&#143;           > A0 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018F7AF1ADC0, 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 0x0000018F7AF24A00, 16 bytes long.
 Data: < A&#242;z&#143;           > 18 41 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F7AF1C850, 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 0x0000018F7AF24F50, 16 bytes long.
 Data: <&#240;@&#242;z&#143;           > F0 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018F7AF24E10, 16 bytes long.
 Data: <&#200;@&#242;z&#143;           > C8 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018F7AF24FF0, 16 bytes long.
 Data: <&#160;@&#242;z&#143;           > A0 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F7AF24C30, 16 bytes long.
 Data: <x@&#242;z&#143;           > 78 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018F7AF249B0, 16 bytes long.
 Data: <P@&#242;z&#143;           > 50 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018F7AF24E60, 16 bytes long.
 Data: <(@&#242;z&#143;           > 28 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018F7AF1CD90, 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 0x0000018F7AF24F00, 16 bytes long.
 Data: < @&#242;z&#143;           > 00 40 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F7AF24000, 320 bytes long.
 Data: < O&#242;z&#143;    &#205;&#241;z&#143;   > 00 4F F2 7A 8F 01 00 00 90 CD F1 7A 8F 01 00 00 
{270} normal block at 0x0000018F7AF24FA0, 16 bytes long.
 Data: < T&#242;z&#143;           > 80 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018F7AF24DC0, 16 bytes long.
 Data: <XT&#242;z&#143;           > 58 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018F7AF1D090, 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 0x0000018F7AF24410, 16 bytes long.
 Data: <0T&#242;z&#143;           > 30 54 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018F7AF1CDF0, 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 0x0000018F7AF24460, 16 bytes long.
 Data: <xS&#242;z&#143;           > 78 53 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018F7AF24EB0, 16 bytes long.
 Data: <PS&#242;z&#143;           > 50 53 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018F7AF24D70, 16 bytes long.
 Data: <(S&#242;z&#143;           > 28 53 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018F7AF24BE0, 16 bytes long.
 Data: < S&#242;z&#143;           > 00 53 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F7AF24820, 16 bytes long.
 Data: <&#216;R&#242;z&#143;           > D8 52 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018F7AF24780, 16 bytes long.
 Data: <&#176;R&#242;z&#143;           > B0 52 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F7AF24910, 16 bytes long.
 Data: <p&#172;&#241;z&#143;           > 70 AC F1 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018F7AF1AC70, 40 bytes long.
 Data: < I&#242;z&#143;   &#224;&#218;&#167;|&#143;   > 10 49 F2 7A 8F 01 00 00 E0 DA A7 7C 8F 01 00 00 
{256} normal block at 0x0000018F7AF24280, 16 bytes long.
 Data: < R&#242;z&#143;           > 90 52 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018F7AF245A0, 16 bytes long.
 Data: <hR&#242;z&#143;           > 68 52 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018F7AF1C2B0, 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 0x0000018F7AF248C0, 16 bytes long.
 Data: <@R&#242;z&#143;           > 40 52 F2 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018F7AF25240, 992 bytes long.
 Data: <&#192;H&#242;z&#143;   &#176;&#194;&#241;z&#143;   > C0 48 F2 7A 8F 01 00 00 B0 C2 F1 7A 8F 01 00 00 
{88} normal block at 0x0000018F7AF1C490, 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 0x0000018F7AF16420, 16 bytes long.
 Data: < &#171;&#241;z&#143;           > 90 AB F1 7A 8F 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000018F7AF1AB90, 40 bytes long.
 Data: < d&#241;z&#143;    &#196;&#241;z&#143;   > 20 64 F1 7A 8F 01 00 00 90 C4 F1 7A 8F 01 00 00 
{65} normal block at 0x0000018F7AF161A0, 16 bytes long.
 Data: < &#234;&#251;e&#246;           > 80 EA FB 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018F7AF16C90, 16 bytes long.
 Data: <@&#233;&#251;e&#246;           > 40 E9 FB 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018F7AF16010, 16 bytes long.
 Data: <&#248;W&#248;e&#246;           > F8 57 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018F7AF169C0, 16 bytes long.
 Data: <&#216;W&#248;e&#246;           > D8 57 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018F7AF16830, 16 bytes long.
 Data: <P &#248;e&#246;           > 50 04 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018F7AF16C40, 16 bytes long.
 Data: <0 &#248;e&#246;           > 30 04 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018F7AF16970, 16 bytes long.
 Data: <&#224; &#248;e&#246;           > E0 02 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018F7AF164C0, 16 bytes long.
 Data: <  &#248;e&#246;           > 10 04 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018F7AF163D0, 16 bytes long.
 Data: <p &#248;e&#246;           > 70 04 F8 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018F7AF16470, 16 bytes long.
 Data: < &#192;&#246;e&#246;           > 18 C0 F6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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