Task 38581756

Name PFKFB3_A12_A10_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5430_0
Workunit 31546190
Created 12 Dec 2025, 14:26:28 UTC
Sent 12 Dec 2025, 14:26:35 UTC
Report deadline 17 Dec 2025, 14:26:35 UTC
Received 13 Dec 2025, 5:51:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 4 hours 2 min 23 sec
CPU time 4 hours 2 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.44 MB
Peak swap size 10.07 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:50:12 (35956): wrapper (7.9.26016): starting
19:50:12 (35956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
19:50:14 (35956): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:14 (35956): 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
23:47:43 (35956): C:/Windows/system32/cmd.exe exited; CPU time 14543.312500
23:47:43 (35956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 327989343 bytes.
Dumping objects ->
{3835285} normal block at 0x00000243E693A920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000243E693B3A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000243E693A840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x00000243E693AD10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000243E693B2C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x00000243E86D9290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000243E86F0FC0, 102 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) : {3835196} normal block at 0x00000243E690EC50, 8 bytes long.
 Data: <  &#142;&#230;C   > 00 00 8E E6 43 02 00 00 
{3834577} normal block at 0x00000243E86F0780, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x00000243E690E750, 8 bytes long.
 Data: <P&#220; &#230;C   > 50 DC 8F E6 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000243E69012D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000243E69029B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000243E6917100, 16 bytes long.
 Data: <&#248;&#130;&#145;&#230;C           > F8 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000243E6917A60, 16 bytes long.
 Data: <&#208;&#130;&#145;&#230;C           > D0 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000243E69116B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000243E69177E0, 16 bytes long.
 Data: <&#168;&#130;&#145;&#230;C           > A8 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000243E6917420, 16 bytes long.
 Data: < &#130;&#145;&#230;C           > 80 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000243E6917E20, 16 bytes long.
 Data: <X&#130;&#145;&#230;C           > 58 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000243E6917B00, 16 bytes long.
 Data: <0&#130;&#145;&#230;C           > 30 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000243E6913110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000243E6917830, 16 bytes long.
 Data: <x  &#230;C           > 78 03 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000243E69115F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000243E6917DD0, 16 bytes long.
 Data: <P  &#230;C           > 50 03 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000243E69178D0, 16 bytes long.
 Data: <(  &#230;C           > 28 03 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000243E69173D0, 16 bytes long.
 Data: <   &#230;C           > 00 03 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000243E6917C40, 16 bytes long.
 Data: <&#216;  &#230;C           > D8 02 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000243E6917D80, 16 bytes long.
 Data: <&#176;  &#230;C           > B0 02 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000243E6917380, 16 bytes long.
 Data: <   &#230;C           > 88 02 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000243E69114D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000243E6917F10, 16 bytes long.
 Data: <`  &#230;C           > 60 02 90 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000243E6900260, 320 bytes long.
 Data: <  &#145;&#230;C   &#208; &#145;&#230;C   > 10 7F 91 E6 43 02 00 00 D0 14 91 E6 43 02 00 00 
{283} normal block at 0x00000243E6917330, 16 bytes long.
 Data: < &#130;&#145;&#230;C           > 10 82 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000243E6917D30, 16 bytes long.
 Data: <&#232; &#145;&#230;C           > E8 81 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000243E6911470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000243E6917C90, 16 bytes long.
 Data: <&#192; &#145;&#230;C           > C0 81 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000243E6911410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000243E6917EC0, 16 bytes long.
 Data: <  &#145;&#230;C           > 08 81 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000243E6917CE0, 16 bytes long.
 Data: <&#224; &#145;&#230;C           > E0 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000243E6917060, 16 bytes long.
 Data: <&#184; &#145;&#230;C           > B8 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000243E6917010, 16 bytes long.
 Data: <  &#145;&#230;C           > 90 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000243E6917470, 16 bytes long.
 Data: <h &#145;&#230;C           > 68 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000243E69172E0, 16 bytes long.
 Data: <@ &#145;&#230;C           > 40 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000243E69176F0, 16 bytes long.
 Data: <&#176;3&#145;&#230;C           > B0 33 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000243E69133B0, 40 bytes long.
 Data: <&#240;v&#145;&#230;C    &#146;m&#232;C   > F0 76 91 E6 43 02 00 00 90 92 6D E8 43 02 00 00 
{269} normal block at 0x00000243E6917790, 16 bytes long.
 Data: <  &#145;&#230;C           > 20 80 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000243E6917E70, 16 bytes long.
 Data: <&#248; &#145;&#230;C           > F8 7F 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000243E69109F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000243E6917290, 16 bytes long.
 Data: <&#208; &#145;&#230;C           > D0 7F 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000243E6917FD0, 992 bytes long.
 Data: < r&#145;&#230;C   &#240;	&#145;&#230;C   > 90 72 91 E6 43 02 00 00 F0 09 91 E6 43 02 00 00 
{101} normal block at 0x00000243E6911650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000243E690F600, 16 bytes long.
 Data: < 4&#145;&#230;C           > 20 34 91 E6 43 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000243E6913420, 40 bytes long.
 Data: < &#246; &#230;C   P &#145;&#230;C   > 00 F6 90 E6 43 02 00 00 50 16 91 E6 43 02 00 00 
{78} normal block at 0x00000243E690E980, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000243E690F240, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000243E690F330, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000243E690E930, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000243E690F010, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000243E690F510, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000243E690E840, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000243E690F2E0, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000243E690F100, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000243E690F290, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra