Task 38581884

Name PFKFB3_A12_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9388_0
Workunit 31546284
Created 12 Dec 2025, 16:55:28 UTC
Sent 12 Dec 2025, 16:55:30 UTC
Report deadline 17 Dec 2025, 16:55:30 UTC
Received 12 Dec 2025, 23:35:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 6 hours 12 min 47 sec
CPU time 6 hours 12 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.30 MB
Peak swap size 10.03 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:12:31 (25268): wrapper (7.9.26016): starting
02:12:31 (25268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
02:12:33 (25268): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:12:33 (25268): 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 'D:\BOINC\slots\10\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 'D:\BOINC\slots\10\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
08:22:14 (25268): C:/Windows/system32/cmd.exe exited; CPU time 22367.218750
08:22:14 (25268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 393372993 bytes.
Dumping objects ->
{3835582} normal block at 0x0000014EDE9A5BE0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x0000014EE0B1FEA0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x0000014EE0B20BC0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x0000014EE0B20020, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x0000014EE0B201A0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x0000014EDE9A5B70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x0000014EDEA0A3B0, 140 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) : {3835493} normal block at 0x0000014EDE99DF70, 8 bytes long.
 Data: <  D N   > 00 00 44 E0 4E 01 00 00 
{3834771} normal block at 0x0000014EDEA0AB00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000014EDE99E100, 8 bytes long.
 Data: < &#223; &#222;N   > E0 DF 98 DE 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000014EDE991830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000014EDE992AD0, 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 0x0000014EDE9A6370, 16 bytes long.
 Data: <&#216;s &#222;N           > D8 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014EDE9A6AA0, 16 bytes long.
 Data: <&#176;s &#222;N           > B0 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014EDE9A04D0, 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 0x0000014EDE9A6320, 16 bytes long.
 Data: < s &#222;N           > 88 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014EDE9A62D0, 16 bytes long.
 Data: <`s &#222;N           > 60 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014EDE9A6280, 16 bytes long.
 Data: <8s &#222;N           > 38 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014EDE9A6230, 16 bytes long.
 Data: < s &#222;N           > 10 73 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014EDE9A5630, 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 0x0000014EDE9A65A0, 16 bytes long.
 Data: <&#168;  &#222;N           > A8 19 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014EDE9A09B0, 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 0x0000014EDE9A61E0, 16 bytes long.
 Data: <   &#222;N           > 80 19 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014EDE9A6B90, 16 bytes long.
 Data: <X  &#222;N           > 58 19 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014EDE9A6F50, 16 bytes long.
 Data: <0  &#222;N           > 30 19 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014EDE9A67D0, 16 bytes long.
 Data: <   &#222;N           > 08 19 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014EDE9A6FF0, 16 bytes long.
 Data: <   &#222;N           > E0 18 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014EDE9A6B40, 16 bytes long.
 Data: <&#184;  &#222;N           > B8 18 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014EDE99FC30, 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 0x0000014EDE9A6F00, 16 bytes long.
 Data: <   &#222;N           > 90 18 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014EDE9A1890, 320 bytes long.
 Data: < o &#222;N   0  &#222;N   > 00 6F 9A DE 4E 01 00 00 30 FC 99 DE 4E 01 00 00 
{280} normal block at 0x0000014EDE9A6E60, 16 bytes long.
 Data: < r &#222;N           > F0 72 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014EDE9A6E10, 16 bytes long.
 Data: <&#200;r &#222;N           > C8 72 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014EDE9A0770, 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 0x0000014EDE9A6640, 16 bytes long.
 Data: < r &#222;N           > A0 72 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014EDE99FF90, 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 0x0000014EDE9A6A50, 16 bytes long.
 Data: < q &#222;N           > E8 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014EDE9A6190, 16 bytes long.
 Data: <&#192;q &#222;N           > C0 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014EDE9A6960, 16 bytes long.
 Data: < q &#222;N           > 98 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014EDE9A6FA0, 16 bytes long.
 Data: <pq &#222;N           > 70 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014EDE9A6DC0, 16 bytes long.
 Data: <Hq &#222;N           > 48 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014EDE9A6910, 16 bytes long.
 Data: < q &#222;N           > 20 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014EDE9A6780, 16 bytes long.
 Data: < W &#222;N           > 10 57 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014EDE9A5710, 40 bytes long.
 Data: < g &#222;N   p[ &#222;N   > 80 67 9A DE 4E 01 00 00 70 5B 9A DE 4E 01 00 00 
{266} normal block at 0x0000014EDE9A6D70, 16 bytes long.
 Data: < q &#222;N           > 00 71 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014EDE9A7040, 16 bytes long.
 Data: <&#216;p &#222;N           > D8 70 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014EDE9A02F0, 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 0x0000014EDE9A60F0, 16 bytes long.
 Data: <&#176;p &#222;N           > B0 70 9A DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014EDE9A70B0, 992 bytes long.
 Data: < ` &#222;N      &#222;N   > F0 60 9A DE 4E 01 00 00 F0 02 9A DE 4E 01 00 00 
{98} normal block at 0x0000014EDE99FF30, 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 0x0000014EDE99E0B0, 16 bytes long.
 Data: < &#201; &#222;N           > A0 C9 98 DE 4E 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000014EDE98C9A0, 40 bytes long.
 Data: <&#176;  &#222;N   0  &#222;N   > B0 E0 99 DE 4E 01 00 00 30 FF 99 DE 4E 01 00 00 
{73} normal block at 0x0000014EDE99E790, 16 bytes long.
 Data: <  Sg            > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014EDE99DC00, 16 bytes long.
 Data: <@ Sg            > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014EDE99E290, 16 bytes long.
 Data: < WPg            > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014EDE99DBB0, 16 bytes long.
 Data: <&#216;WPg            > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014EDE99E240, 16 bytes long.
 Data: <P Pg            > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014EDE99E7E0, 16 bytes long.
 Data: <0 Pg            > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014EDE99DED0, 16 bytes long.
 Data: <  Pg            > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014EDE99DA70, 16 bytes long.
 Data: <  Pg            > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014EDE99DE80, 16 bytes long.
 Data: <p Pg            > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014EDE99D9D0, 16 bytes long.
 Data: < &#192;Ng            > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra