Task 38582710

Name PFKFB3_A22_A17_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3315_0
Workunit 31546978
Created 13 Dec 2025, 10:17:22 UTC
Sent 13 Dec 2025, 10:17:30 UTC
Report deadline 18 Dec 2025, 10:17:30 UTC
Received 13 Dec 2025, 19:13:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623784
Run time 8 hours 56 min 2 sec
CPU time 9 hours 2 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,466.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.37 MB
Peak swap size 9.87 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:19:48 (13692): wrapper (7.9.26016): starting
10:19:48 (13692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17_equil.pdb
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17_mdlambda.pdb
QB_A22_A17_min.pdb
QB_A22_A17_npt.pdb
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
QB_A22_A17_therm.pdb
run.bat
run.sh
10:19:50 (13692): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:50 (13692): 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\25\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\25\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
19:11:01 (13692): C:/Windows/system32/cmd.exe exited; CPU time 32579.750000
19:11:01 (13692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 511932623 bytes.
Dumping objects ->
{3835244} normal block at 0x0000024C6C514B20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000024C6C514A40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000024C6C5149D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000024C6C514AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000024C6C514C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000024C6E1D78B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000024C6C514610, 215 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) : {3835155} normal block at 0x0000024C6C50AC80, 8 bytes long.
 Data: <  IlL   > 00 00 49 6C 4C 02 00 00 
{3834557} normal block at 0x0000024C6C5144F0, 215 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024C6C50A000, 8 bytes long.
 Data: < &#235;^lL   > 20 EB 5E 6C 4C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024C6C501B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024C6C4FE3A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024C6C515BE0, 16 bytes long.
 Data: < bQlL           > 98 62 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024C6C515640, 16 bytes long.
 Data: <pbQlL           > 70 62 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024C6C5112A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024C6C515C80, 16 bytes long.
 Data: <HbQlL           > 48 62 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024C6C515190, 16 bytes long.
 Data: < bQlL           > 20 62 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024C6C5159B0, 16 bytes long.
 Data: <&#248;aQlL           > F8 61 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024C6C5153C0, 16 bytes long.
 Data: <&#208;aQlL           > D0 61 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024C6C514DC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024C6C515320, 16 bytes long.
 Data: <&#168; PlL           > A8 12 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024C6C511300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024C6C515910, 16 bytes long.
 Data: <  PlL           > 80 12 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024C6C515CD0, 16 bytes long.
 Data: <X PlL           > 58 12 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024C6C515960, 16 bytes long.
 Data: <0 PlL           > 30 12 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024C6C515500, 16 bytes long.
 Data: <  PlL           > 08 12 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024C6C515050, 16 bytes long.
 Data: <&#224; PlL           > E0 11 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024C6C515370, 16 bytes long.
 Data: <&#184; PlL           > B8 11 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024C6C510F40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024C6C515000, 16 bytes long.
 Data: <  PlL           > 90 11 50 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024C6C501190, 320 bytes long.
 Data: < PQlL   @ QlL   > 00 50 51 6C 4C 02 00 00 40 0F 51 6C 4C 02 00 00 
{275} normal block at 0x0000024C6C5155F0, 16 bytes long.
 Data: <&#176;aQlL           > B0 61 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024C6C515140, 16 bytes long.
 Data: < aQlL           > 88 61 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024C6C510DC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024C6C515460, 16 bytes long.
 Data: <`aQlL           > 60 61 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024C6C5111E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024C6C5152D0, 16 bytes long.
 Data: <&#168;`QlL           > A8 60 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024C6C514FB0, 16 bytes long.
 Data: < `QlL           > 80 60 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024C6C515F00, 16 bytes long.
 Data: <X`QlL           > 58 60 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024C6C515EB0, 16 bytes long.
 Data: <0`QlL           > 30 60 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024C6C515280, 16 bytes long.
 Data: < `QlL           > 08 60 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024C6C515B40, 16 bytes long.
 Data: <&#224;_QlL           > E0 5F 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024C6C515690, 16 bytes long.
 Data: <pLQlL           > 70 4C 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024C6C514C70, 40 bytes long.
 Data: < VQlL   &#176;x nL   > 90 56 51 6C 4C 02 00 00 B0 78 1D 6E 4C 02 00 00 
{261} normal block at 0x0000024C6C5150A0, 16 bytes long.
 Data: <&#192;_QlL           > C0 5F 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024C6C515AF0, 16 bytes long.
 Data: < _QlL           > 98 5F 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024C6C510D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024C6C515780, 16 bytes long.
 Data: <p_QlL           > 70 5F 51 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024C6C515F70, 992 bytes long.
 Data: < WQlL   ` QlL   > 80 57 51 6C 4C 02 00 00 60 0D 51 6C 4C 02 00 00 
{93} normal block at 0x0000024C6C5104C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024C6C50A5A0, 16 bytes long.
 Data: <&#176;&#209;OlL           > B0 D1 4F 6C 4C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024C6C4FD1B0, 40 bytes long.
 Data: <&#160;&#165;PlL   &#192; QlL   > A0 A5 50 6C 4C 02 00 00 C0 04 51 6C 4C 02 00 00 
{70} normal block at 0x0000024C6C50A410, 16 bytes long.
 Data: < &#234;oO&#247;           > 80 EA 6F 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024C6C50A320, 16 bytes long.
 Data: <@&#233;oO&#247;           > 40 E9 6F 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024C6C50AD20, 16 bytes long.
 Data: <&#248;WlO&#247;           > F8 57 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024C6C509FB0, 16 bytes long.
 Data: <&#216;WlO&#247;           > D8 57 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024C6C50A550, 16 bytes long.
 Data: <P lO&#247;           > 50 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024C6C50A3C0, 16 bytes long.
 Data: <0 lO&#247;           > 30 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024C6C50ACD0, 16 bytes long.
 Data: <&#224; lO&#247;           > E0 02 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024C6C50A2D0, 16 bytes long.
 Data: <  lO&#247;           > 10 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024C6C50A370, 16 bytes long.
 Data: <p lO&#247;           > 70 04 6C 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024C6C50A730, 16 bytes long.
 Data: < &#192;jO&#247;           > 18 C0 6A 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra