Task 38581260

Name PFKFB3_A35_A20_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0314_0
Workunit 31545786
Created 12 Dec 2025, 10:41:18 UTC
Sent 12 Dec 2025, 10:41:23 UTC
Report deadline 17 Dec 2025, 10:41:23 UTC
Received 13 Dec 2025, 15:06:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523478
Run time 17 hours 16 min 26 sec
CPU time 16 hours 36 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,370.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.48 MB
Peak swap size 3.83 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:50:21 (15872): wrapper (7.9.26016): starting
22:50:21 (15872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A20_0.pdb
QB_A35_A20_0.xml
QB_A35_A20_equil.pdb
QB_A35_A20.inpcrd
QB_A35_A20_input.yaml
QB_A35_A20_mdlambda.pdb
QB_A35_A20_min.pdb
QB_A35_A20_npt.pdb
QB_A35_A20.pdb
QB_A35_A20.prmtop
QB_A35_A20_sys.xml
QB_A35_A20_therm.pdb
run.bat
run.sh
22:50:32 (15872): Library/usr/bin/tar.exe exited; CPU time 0.562500
22:50:32 (15872): 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
16:05:23 (15872): C:/Windows/system32/cmd.exe exited; CPU time 59776.328125
16:05:23 (15872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
626 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: 767991515 bytes.
Dumping objects ->
{3835228} normal block at 0x0000026EC90863C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000026EC90859B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000026EC90864A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000026EC9085B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000026EC9086430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x0000026ECAAEB0A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x0000026ECAA729D0, 185 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) : {3835139} normal block at 0x0000026EC9056AE0, 8 bytes long.
 Data: <   &#201;n   > 00 00 02 C9 6E 02 00 00 
{3834542} normal block at 0x0000026ECAA71BD0, 185 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000026EC9056C70, 8 bytes long.
 Data: <P&#181; &#201;n   > 50 B5 04 C9 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000026EC9061140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026EC905C3D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000026EC9062040, 16 bytes long.
 Data: <&#232;7 &#201;n           > E8 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026EC9062E50, 16 bytes long.
 Data: <&#192;7 &#201;n           > C0 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EC905CF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000026EC9062180, 16 bytes long.
 Data: < 7 &#201;n           > 98 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EC9061FA0, 16 bytes long.
 Data: <p7 &#201;n           > 70 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EC90620E0, 16 bytes long.
 Data: <H7 &#201;n           > 48 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026EC9062720, 16 bytes long.
 Data: < 7 &#201;n           > 20 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026EC905B620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000026EC9062A90, 16 bytes long.
 Data: <h&#195; &#201;n           > 68 C3 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026EC905CB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000026EC9061F50, 16 bytes long.
 Data: <@&#195; &#201;n           > 40 C3 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026EC9062220, 16 bytes long.
 Data: < &#195; &#201;n           > 18 C3 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026EC9062130, 16 bytes long.
 Data: <&#240;&#194; &#201;n           > F0 C2 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026EC9062860, 16 bytes long.
 Data: <&#200;&#194; &#201;n           > C8 C2 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026EC90624A0, 16 bytes long.
 Data: <&#160;&#194; &#201;n           > A0 C2 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026EC90627C0, 16 bytes long.
 Data: <x&#194; &#201;n           > 78 C2 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EC905C570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000026EC9062A40, 16 bytes long.
 Data: <P&#194; &#201;n           > 50 C2 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EC905C250, 320 bytes long.
 Data: <@* &#201;n   p&#197; &#201;n   > 40 2A 06 C9 6E 02 00 00 70 C5 05 C9 6E 02 00 00 
{269} normal block at 0x0000026EC90625E0, 16 bytes long.
 Data: < 7 &#201;n           > 00 37 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026EC9062450, 16 bytes long.
 Data: <&#216;6 &#201;n           > D8 36 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EC905D230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000026EC90629F0, 16 bytes long.
 Data: <&#176;6 &#201;n           > B0 36 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EC905C510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000026EC9062400, 16 bytes long.
 Data: <&#248;5 &#201;n           > F8 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026EC9062360, 16 bytes long.
 Data: <&#208;5 &#201;n           > D0 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026EC90622C0, 16 bytes long.
 Data: <&#168;5 &#201;n           > A8 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EC90623B0, 16 bytes long.
 Data: < 5 &#201;n           > 80 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026EC9062CC0, 16 bytes long.
 Data: <X5 &#201;n           > 58 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026EC9061FF0, 16 bytes long.
 Data: <05 &#201;n           > 30 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026EC90626D0, 16 bytes long.
 Data: <@&#181; &#201;n           > 40 B5 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026EC905B540, 40 bytes long.
 Data: <&#208;& &#201;n   &#160;&#176;&#174;&#202;n   > D0 26 06 C9 6E 02 00 00 A0 B0 AE CA 6E 02 00 00 
{255} normal block at 0x0000026EC9062090, 16 bytes long.
 Data: < 5 &#201;n           > 10 35 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026EC9062AE0, 16 bytes long.
 Data: <&#232;4 &#201;n           > E8 34 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026EC905CFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000026EC9062540, 16 bytes long.
 Data: <&#192;4 &#201;n           > C0 34 06 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026EC90634C0, 992 bytes long.
 Data: <@% &#201;n   &#240;&#207; &#201;n   > 40 25 06 C9 6E 02 00 00 F0 CF 05 C9 6E 02 00 00 
{87} normal block at 0x0000026EC905D290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000026EC9056590, 16 bytes long.
 Data: <&#224;&#176; &#201;n           > E0 B0 05 C9 6E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000026EC905B0E0, 40 bytes long.
 Data: < e &#201;n    &#210; &#201;n   > 90 65 05 C9 6E 02 00 00 90 D2 05 C9 6E 02 00 00 
{64} normal block at 0x0000026EC90566D0, 16 bytes long.
 Data: < &#234;&#241;!&#246;           > 80 EA F1 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026EC90568B0, 16 bytes long.
 Data: <@&#233;&#241;!&#246;           > 40 E9 F1 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026EC90567C0, 16 bytes long.
 Data: <&#248;W&#238;!&#246;           > F8 57 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026EC9056A40, 16 bytes long.
 Data: <&#216;W&#238;!&#246;           > D8 57 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026EC9056C20, 16 bytes long.
 Data: <P &#238;!&#246;           > 50 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026EC9056BD0, 16 bytes long.
 Data: <0 &#238;!&#246;           > 30 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026EC90565E0, 16 bytes long.
 Data: <&#224; &#238;!&#246;           > E0 02 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026EC9057030, 16 bytes long.
 Data: <  &#238;!&#246;           > 10 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026EC9056F90, 16 bytes long.
 Data: <p &#238;!&#246;           > 70 04 EE 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026EC9056A90, 16 bytes long.
 Data: < &#192;&#236;!&#246;           > 18 C0 EC 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra