Task 38581311

Name PFKFB3_A25_A05_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND1993_1
Workunit 31545712
Created 12 Dec 2025, 10:44:13 UTC
Sent 12 Dec 2025, 10:44:19 UTC
Report deadline 17 Dec 2025, 10:44:19 UTC
Received 12 Dec 2025, 21:50:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 28 min 14 sec
CPU time 5 hours 28 min 14 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 791.92 MB
Peak swap size 13.06 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:36:57 (684): wrapper (7.9.26016): starting
17:36:57 (684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
17:36:59 (684): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:36:59 (684): 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
22:49:29 (684): C:/Windows/system32/cmd.exe exited; CPU time 19694.718750
22:49:29 (684): 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: 250350621 bytes.
Dumping objects ->
{3835329} normal block at 0x0000015C3EA70A70, 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 0x0000015C3EA712C0, 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 0x0000015C3EA70BC0, 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 0x0000015C3EA70FB0, 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 0x0000015C3EA71640, 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 0x0000015C3EB651E0, 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 0x0000015C3EA80C60, 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 0x0000015C3CFC7DC0, 8 bytes long.
 Data: <  &#249;<\   > 00 00 F9 3C 5C 01 00 00 
{3834598} normal block at 0x0000015C3EA80640, 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 0x0000015C3CFC7FA0, 8 bytes long.
 Data: <&#160; &#188;>\   > A0 17 BC 3E 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000015C3CFB5E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000015C3CFBAF60, 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 0x0000015C3CFD3CB0, 16 bytes long.
 Data: <(G&#253;<\           > 28 47 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015C3CFD3C10, 16 bytes long.
 Data: < G&#253;<\           > 00 47 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015C3CFCDA60, 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 0x0000015C3CFD3BC0, 16 bytes long.
 Data: <&#216;F&#253;<\           > D8 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015C3CFD36C0, 16 bytes long.
 Data: <&#176;F&#253;<\           > B0 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015C3CFD3670, 16 bytes long.
 Data: < F&#253;<\           > 88 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015C3CFD3D50, 16 bytes long.
 Data: <`F&#253;<\           > 60 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015C3CFCC160, 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 0x0000015C3CFD3F80, 16 bytes long.
 Data: <&#200;&#200;&#251;<\           > C8 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015C3CFCE900, 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 0x0000015C3CFD3AD0, 16 bytes long.
 Data: <&#160;&#200;&#251;<\           > A0 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015C3CFD35D0, 16 bytes long.
 Data: <x&#200;&#251;<\           > 78 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015C3CFD4200, 16 bytes long.
 Data: <P&#200;&#251;<\           > 50 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015C3CFD3A80, 16 bytes long.
 Data: <(&#200;&#251;<\           > 28 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015C3CFD4020, 16 bytes long.
 Data: < &#200;&#251;<\           > 00 C8 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015C3CFD3620, 16 bytes long.
 Data: <&#216;&#199;&#251;<\           > D8 C7 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015C3CFCE840, 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 0x0000015C3CFD3580, 16 bytes long.
 Data: <&#176;&#199;&#251;<\           > B0 C7 FB 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015C3CFBC7B0, 320 bytes long.
 Data: < 5&#253;<\   @&#232;&#252;<\   > 80 35 FD 3C 5C 01 00 00 40 E8 FC 3C 5C 01 00 00 
{281} normal block at 0x0000015C3CFD3530, 16 bytes long.
 Data: <@F&#253;<\           > 40 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015C3CFD3D00, 16 bytes long.
 Data: < F&#253;<\           > 18 46 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015C3CFCE000, 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 0x0000015C3CFD3C60, 16 bytes long.
 Data: <&#240;E&#253;<\           > F0 45 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015C3CFCE960, 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 0x0000015C3CFD4340, 16 bytes long.
 Data: <8E&#253;<\           > 38 45 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015C3CFD4390, 16 bytes long.
 Data: < E&#253;<\           > 10 45 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015C3CFD4250, 16 bytes long.
 Data: <&#232;D&#253;<\           > E8 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015C3CFD3490, 16 bytes long.
 Data: <&#192;D&#253;<\           > C0 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015C3CFD3B20, 16 bytes long.
 Data: < D&#253;<\           > 98 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015C3CFD38A0, 16 bytes long.
 Data: <pD&#253;<\           > 70 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015C3CFD3A30, 16 bytes long.
 Data: <`&#200;&#252;<\           > 60 C8 FC 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015C3CFCC860, 40 bytes long.
 Data: <0:&#253;<\   &#224;Q&#182;>\   > 30 3A FD 3C 5C 01 00 00 E0 51 B6 3E 5C 01 00 00 
{267} normal block at 0x0000015C3CFD39E0, 16 bytes long.
 Data: <PD&#253;<\           > 50 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015C3CFD3440, 16 bytes long.
 Data: <(D&#253;<\           > 28 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015C3CFCDFA0, 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 0x0000015C3CFD3850, 16 bytes long.
 Data: < D&#253;<\           > 00 44 FD 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015C3CFD4400, 992 bytes long.
 Data: <P8&#253;<\   &#160;&#223;&#252;<\   > 50 38 FD 3C 5C 01 00 00 A0 DF FC 3C 5C 01 00 00 
{99} normal block at 0x0000015C3CFCE4E0, 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 0x0000015C3CFC7C80, 16 bytes long.
 Data: < &#199;&#252;<\           > 80 C7 FC 3C 5C 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000015C3CFCC780, 40 bytes long.
 Data: < |&#252;<\   &#224;&#228;&#252;<\   > 80 7C FC 3C 5C 01 00 00 E0 E4 FC 3C 5C 01 00 00 
{76} normal block at 0x0000015C3CFC7BE0, 16 bytes long.
 Data: < &#234;&#132;&#248;&#246;           > 80 EA 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000015C3CFC7CD0, 16 bytes long.
 Data: <@&#233;&#132;&#248;&#246;           > 40 E9 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000015C3CFC7E10, 16 bytes long.
 Data: <&#248;W &#248;&#246;           > F8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015C3CFC7AA0, 16 bytes long.
 Data: <&#216;W &#248;&#246;           > D8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015C3CFC76E0, 16 bytes long.
 Data: <P  &#248;&#246;           > 50 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015C3CFC7E60, 16 bytes long.
 Data: <0  &#248;&#246;           > 30 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015C3CFC7550, 16 bytes long.
 Data: <&#224;  &#248;&#246;           > E0 02 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015C3CFC75F0, 16 bytes long.
 Data: <   &#248;&#246;           > 10 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015C3CFC8040, 16 bytes long.
 Data: <p  &#248;&#246;           > 70 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015C3CFC7F00, 16 bytes long.
 Data: < &#192; &#248;&#246;           > 18 C0 7F F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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