Task 38582700

Name PFKFB3_A15_A03_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3688_0
Workunit 31546970
Created 13 Dec 2025, 9:53:11 UTC
Sent 13 Dec 2025, 9:53:15 UTC
Report deadline 18 Dec 2025, 9:53:15 UTC
Received 13 Dec 2025, 20:13:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 31 min 13 sec
CPU time 5 hours 31 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.59 MB
Peak swap size 13.07 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:51:46 (11328): wrapper (7.9.26016): starting
15:51:46 (11328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
15:51:48 (11328): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:51:48 (11328): 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\3\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\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:12:18 (11328): C:/Windows/system32/cmd.exe exited; CPU time 19873.109375
21:12:18 (11328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 252390873 bytes.
Dumping objects ->
{3835329} normal block at 0x0000018D61650FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000018D616516B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000018D61650A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000018D61651020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000018D61650E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000018D616FB7B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000018D616609E0, 160 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) : {3835240} normal block at 0x0000018D5F986A80, 8 bytes long.
 Data: <  =a    > 00 00 3D 61 8D 01 00 00 
{3834598} normal block at 0x0000018D61660660, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000018D5F986A30, 8 bytes long.
 Data: < &#222;ga    > 80 DE 67 61 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000018D5F991340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000018D5F97B1C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000018D5F992FB0, 16 bytes long.
 Data: <h: _            > 68 3A 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018D5F9923D0, 16 bytes long.
 Data: <@: _            > 40 3A 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018D5F98DCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000018D5F9928D0, 16 bytes long.
 Data: < : _            > 18 3A 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018D5F992AB0, 16 bytes long.
 Data: <&#240;9 _            > F0 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018D5F992880, 16 bytes long.
 Data: <&#200;9 _            > C8 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D5F992F60, 16 bytes long.
 Data: <&#160;9 _            > A0 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018D5F98B650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000018D5F992830, 16 bytes long.
 Data: <(&#190;&#151;_            > 28 BE 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018D5F98D1C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000018D5F992D30, 16 bytes long.
 Data: < &#190;&#151;_            > 00 BE 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D5F9927E0, 16 bytes long.
 Data: <&#216;&#189;&#151;_            > D8 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D5F993280, 16 bytes long.
 Data: <&#176;&#189;&#151;_            > B0 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D5F9929C0, 16 bytes long.
 Data: < &#189;&#151;_            > 88 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D5F9926F0, 16 bytes long.
 Data: <`&#189;&#151;_            > 60 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D5F992E20, 16 bytes long.
 Data: <8&#189;&#151;_            > 38 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D5F98D280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000018D5F992B00, 16 bytes long.
 Data: < &#189;&#151;_            > 10 BD 97 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D5F97BD10, 320 bytes long.
 Data: < + _     &#210; _    > 00 2B 99 5F 8D 01 00 00 80 D2 98 5F 8D 01 00 00 
{281} normal block at 0x0000018D5F992920, 16 bytes long.
 Data: < 9 _            > 80 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D5F992790, 16 bytes long.
 Data: <X9 _            > 58 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D5F98DA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000018D5F992B50, 16 bytes long.
 Data: <09 _            > 30 39 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D5F98DA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000018D5F992970, 16 bytes long.
 Data: <x8 _            > 78 38 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D5F9931E0, 16 bytes long.
 Data: <P8 _            > 50 38 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D5F992CE0, 16 bytes long.
 Data: <(8 _            > 28 38 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D5F992C40, 16 bytes long.
 Data: < 8 _            > 00 38 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D5F9926A0, 16 bytes long.
 Data: <&#216;7 _            > D8 37 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D5F992380, 16 bytes long.
 Data: <&#176;7 _            > B0 37 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D5F9930F0, 16 bytes long.
 Data: <p&#181; _            > 70 B5 98 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D5F98B570, 40 bytes long.
 Data: <&#240;0 _    &#176;&#183;oa    > F0 30 99 5F 8D 01 00 00 B0 B7 6F 61 8D 01 00 00 
{267} normal block at 0x0000018D5F993140, 16 bytes long.
 Data: < 7 _            > 90 37 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D5F992650, 16 bytes long.
 Data: <h7 _            > 68 37 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D5F98CE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000018D5F992BF0, 16 bytes long.
 Data: <@7 _            > 40 37 99 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018D5F993740, 992 bytes long.
 Data: <&#240;+ _     &#206; _    > F0 2B 99 5F 8D 01 00 00 00 CE 98 5F 8D 01 00 00 
{99} normal block at 0x0000018D5F98D880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000018D5F9868F0, 16 bytes long.
 Data: < &#180; _            > 90 B4 98 5F 8D 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000018D5F98B490, 40 bytes long.
 Data: <&#240;h _     &#216; _    > F0 68 98 5F 8D 01 00 00 80 D8 98 5F 8D 01 00 00 
{76} normal block at 0x0000018D5F9868A0, 16 bytes long.
 Data: < &#234;&#145;c&#247;           > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000018D5F987340, 16 bytes long.
 Data: <@&#233;&#145;c&#247;           > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018D5F986BC0, 16 bytes long.
 Data: <&#248;W&#142;c&#247;           > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018D5F986CB0, 16 bytes long.
 Data: <&#216;W&#142;c&#247;           > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018D5F9869E0, 16 bytes long.
 Data: <P &#142;c&#247;           > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018D5F986850, 16 bytes long.
 Data: <0 &#142;c&#247;           > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018D5F987390, 16 bytes long.
 Data: <&#224; &#142;c&#247;           > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018D5F987200, 16 bytes long.
 Data: <  &#142;c&#247;           > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018D5F987430, 16 bytes long.
 Data: <p &#142;c&#247;           > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018D5F986C60, 16 bytes long.
 Data: < &#192;&#140;c&#247;           > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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