Task 38582418

Name PFKFB3_A27_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1179_0
Workunit 31546735
Created 13 Dec 2025, 4:13:44 UTC
Sent 13 Dec 2025, 4:13:50 UTC
Report deadline 18 Dec 2025, 4:13:50 UTC
Received 13 Dec 2025, 10:21:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 518555
Run time 5 hours 58 min 48 sec
CPU time 5 hours 51 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,470.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.87 MB
Peak swap size 3.84 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
23:16:25 (10948): wrapper (7.9.26016): starting
23:16:25 (10948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25_equil.pdb
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25_mdlambda.pdb
QB_A27_A25_min.pdb
QB_A27_A25_npt.pdb
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
QB_A27_A25_therm.pdb
run.bat
run.sh
23:16:27 (10948): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:16:27 (10948): 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\0\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\0\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
05:15:45 (10948): C:/Windows/system32/cmd.exe exited; CPU time 21086.140625
05:15:45 (10948): 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: 439811521 bytes.
Dumping objects ->
{3835264} normal block at 0x0000023788DEDDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000023788DEDE60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x00000237871A4A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x00000237871A49C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000237871A4F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x0000023788E349B0, 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) : {3835176} normal block at 0x000002378719DBD0, 8 bytes long.
 Data: <  &#189; 7   > 00 00 BD 88 37 02 00 00 
{3833969} normal block at 0x000002378719E0D0, 8 bytes long.
 Data: < 5&#236; 7   > 10 35 EC 88 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023787191390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000237871923C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000237871A63C0, 16 bytes long.
 Data: <xj &#135;7           > 78 6A 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000237871A5E20, 16 bytes long.
 Data: <Pj &#135;7           > 50 6A 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000237871A0300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000237871A5E70, 16 bytes long.
 Data: <(j &#135;7           > 28 6A 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000237871A6690, 16 bytes long.
 Data: < j &#135;7           > 00 6A 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000237871A6320, 16 bytes long.
 Data: <&#216;i &#135;7           > D8 69 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000237871A5970, 16 bytes long.
 Data: <&#176;i &#135;7           > B0 69 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237871A4D40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000237871A62D0, 16 bytes long.
 Data: <X  &#135;7           > 58 08 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002378719F640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000237871A5C90, 16 bytes long.
 Data: <0  &#135;7           > 30 08 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237871A5DD0, 16 bytes long.
 Data: <   &#135;7           > 08 08 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000237871A6280, 16 bytes long.
 Data: <&#224;  &#135;7           > E0 07 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237871A61E0, 16 bytes long.
 Data: <&#184;  &#135;7           > B8 07 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000237871A5B00, 16 bytes long.
 Data: <   &#135;7           > 90 07 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000237871A6140, 16 bytes long.
 Data: <h  &#135;7           > 68 07 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237871A0060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000237871A6230, 16 bytes long.
 Data: <@  &#135;7           > 40 07 19 87 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023787190740, 320 bytes long.
 Data: <0b &#135;7   `  &#135;7   > 30 62 1A 87 37 02 00 00 60 00 1A 87 37 02 00 00 
{280} normal block at 0x00000237871A5790, 16 bytes long.
 Data: < i &#135;7           > 90 69 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237871A5CE0, 16 bytes long.
 Data: <hi &#135;7           > 68 69 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002378719F7C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000237871A60F0, 16 bytes long.
 Data: <@i &#135;7           > 40 69 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000237871A02A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000237871A5F10, 16 bytes long.
 Data: < h &#135;7           > 88 68 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237871A5D80, 16 bytes long.
 Data: <`h &#135;7           > 60 68 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237871A65F0, 16 bytes long.
 Data: <8h &#135;7           > 38 68 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000237871A60A0, 16 bytes long.
 Data: < h &#135;7           > 10 68 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237871A65A0, 16 bytes long.
 Data: <&#232;g &#135;7           > E8 67 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000237871A6050, 16 bytes long.
 Data: <&#192;g &#135;7           > C0 67 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237871A5C40, 16 bytes long.
 Data: <pO &#135;7           > 70 4F 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000237871A4F70, 40 bytes long.
 Data: <@\ &#135;7   &#176;I&#227; 7   > 40 5C 1A 87 37 02 00 00 B0 49 E3 88 37 02 00 00 
{266} normal block at 0x00000237871A5D30, 16 bytes long.
 Data: <&#160;g &#135;7           > A0 67 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237871A6550, 16 bytes long.
 Data: <xg &#135;7           > 78 67 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000237871A01E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000237871A5AB0, 16 bytes long.
 Data: <Pg &#135;7           > 50 67 1A 87 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237871A6750, 992 bytes long.
 Data: <&#176;Z &#135;7   &#224;  &#135;7   > B0 5A 1A 87 37 02 00 00 E0 01 1A 87 37 02 00 00 
{98} normal block at 0x000002378719F5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002378719DB80, 16 bytes long.
 Data: <0&#228; &#135;7           > 30 E4 18 87 37 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002378718E430, 40 bytes long.
 Data: < &#219; &#135;7   &#224;&#245; &#135;7   > 80 DB 19 87 37 02 00 00 E0 F5 19 87 37 02 00 00 
{75} normal block at 0x000002378719D590, 16 bytes long.
 Data: < &#234; &#239;&#247;           > 80 EA 03 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002378719DEF0, 16 bytes long.
 Data: <@&#233; &#239;&#247;           > 40 E9 03 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002378719D360, 16 bytes long.
 Data: <&#248;W &#239;&#247;           > F8 57 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002378719E030, 16 bytes long.
 Data: <&#216;W &#239;&#247;           > D8 57 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002378719DB30, 16 bytes long.
 Data: <P  &#239;&#247;           > 50 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002378719DA90, 16 bytes long.
 Data: <0  &#239;&#247;           > 30 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002378719DFE0, 16 bytes long.
 Data: <&#224;  &#239;&#247;           > E0 02 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002378719E120, 16 bytes long.
 Data: <   &#239;&#247;           > 10 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002378719DA40, 16 bytes long.
 Data: <p  &#239;&#247;           > 70 04 00 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002378719D310, 16 bytes long.
 Data: < &#192;&#254;&#238;&#247;           > 18 C0 FE EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra