Task 38581150

Name PFKFB3_A18_A26_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5899_0
Workunit 31545676
Created 12 Dec 2025, 10:36:27 UTC
Sent 12 Dec 2025, 10:36:30 UTC
Report deadline 17 Dec 2025, 10:36:30 UTC
Received 13 Dec 2025, 15:54:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624436
Run time 6 hours 53 min 25 sec
CPU time 6 hours 53 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,477.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 822.24 MB
Peak swap size 25.23 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:12:10 (6728): wrapper (7.9.26016): starting
10:12:10 (6728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26_equil.pdb
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26_mdlambda.pdb
QB_A18_A26_min.pdb
QB_A18_A26_npt.pdb
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
QB_A18_A26_therm.pdb
run.bat
run.sh
10:12:12 (6728): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:12 (6728): 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\68\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\68\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
16:48:49 (6728): C:/Windows/system32/cmd.exe exited; CPU time 24805.578125
16:48:49 (6728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 708830239 bytes.
Dumping objects ->
{3835222} normal block at 0x00000000025C6900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000000025C6B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x00000000025C72A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x00000000025C6820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x00000000004ED220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x00000000026110D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x0000000000544910, 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) : {3835133} normal block at 0x00000000004E6680, 8 bytes long.
 Data: <        > 00 00 1A 00 00 00 00 00 
{3834532} normal block at 0x0000000000544B80, 140 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 0x00000000004E7210, 8 bytes long.
 Data: <&#240;&#245;f     > F0 F5 66 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000000004ED9D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000004D9A40, 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 0x00000000004EED80, 16 bytes long.
 Data: <&#232; O             > E8 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004EF910, 16 bytes long.
 Data: <&#192; O             > C0 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000004EA140, 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 0x00000000004EEC90, 16 bytes long.
 Data: <  O             > 98 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004EF5A0, 16 bytes long.
 Data: <p O             > 70 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000004EF000, 16 bytes long.
 Data: <H O             > 48 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004EF550, 16 bytes long.
 Data: <  O             > 20 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000004ED3E0, 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 0x00000000004EED30, 16 bytes long.
 Data: <&#232;&#233;N             > E8 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000004EA080, 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 0x00000000004EEF10, 16 bytes long.
 Data: <&#192;&#233;N             > C0 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004EF2D0, 16 bytes long.
 Data: < &#233;N             > 98 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004EF870, 16 bytes long.
 Data: <p&#233;N             > 70 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004EEB50, 16 bytes long.
 Data: <H&#233;N             > 48 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004EF280, 16 bytes long.
 Data: < &#233;N             > 20 E9 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004EF3C0, 16 bytes long.
 Data: <&#248;&#232;N             > F8 E8 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000004EA560, 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 0x00000000004EEEC0, 16 bytes long.
 Data: <&#208;&#232;N             > D0 E8 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000004EE8D0, 320 bytes long.
 Data: <&#192;&#238;N     `&#165;N     > C0 EE 4E 00 00 00 00 00 60 A5 4E 00 00 00 00 00 
{269} normal block at 0x00000000004EF960, 16 bytes long.
 Data: <  O             > 00 03 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004EF190, 16 bytes long.
 Data: <&#216; O             > D8 02 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000004EA380, 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 0x00000000004EF500, 16 bytes long.
 Data: <&#176; O             > B0 02 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000004E9D80, 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 0x00000000004EEC40, 16 bytes long.
 Data: <&#248; O             > F8 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004EF820, 16 bytes long.
 Data: <&#208; O             > D0 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004EF4B0, 16 bytes long.
 Data: <&#168; O             > A8 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004EF780, 16 bytes long.
 Data: <  O             > 80 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004EF370, 16 bytes long.
 Data: <X O             > 58 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004EF690, 16 bytes long.
 Data: <0 O             > 30 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004EF9B0, 16 bytes long.
 Data: <&#208;&#208;N             > D0 D0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000004ED0D0, 40 bytes long.
 Data: <&#176;&#249;N     &#208; a     > B0 F9 4E 00 00 00 00 00 D0 10 61 02 00 00 00 00 
{255} normal block at 0x00000000004EEDD0, 16 bytes long.
 Data: <  O             > 10 01 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004EF0A0, 16 bytes long.
 Data: <&#232; O             > E8 00 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000000004E9FC0, 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 0x00000000004EECE0, 16 bytes long.
 Data: <&#192; O             > C0 00 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000004F00C0, 992 bytes long.
 Data: <&#224;&#236;N     &#192;&#159;N     > E0 EC 4E 00 00 00 00 00 C0 9F 4E 00 00 00 00 00 
{87} normal block at 0x00000000004EA6E0, 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 0x00000000004E6AE0, 16 bytes long.
 Data: <&#176;&#209;N             > B0 D1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000000004ED1B0, 40 bytes long.
 Data: <&#224;jN     &#224;&#166;N     > E0 6A 4E 00 00 00 00 00 E0 A6 4E 00 00 00 00 00 
{64} normal block at 0x00000000004E6C20, 16 bytes long.
 Data: < &#234;&#246;&#240;&#247;           > 80 EA F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004E7170, 16 bytes long.
 Data: <@&#233;&#246;&#240;&#247;           > 40 E9 F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004E64A0, 16 bytes long.
 Data: <&#248;W&#243;&#240;&#247;           > F8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004E6BD0, 16 bytes long.
 Data: <&#216;W&#243;&#240;&#247;           > D8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004E6CC0, 16 bytes long.
 Data: <P &#243;&#240;&#247;           > 50 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004E7120, 16 bytes long.
 Data: <0 &#243;&#240;&#247;           > 30 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004E6810, 16 bytes long.
 Data: <&#224; &#243;&#240;&#247;           > E0 02 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004E72B0, 16 bytes long.
 Data: <  &#243;&#240;&#247;           > 10 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004E6A90, 16 bytes long.
 Data: <p &#243;&#240;&#247;           > 70 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004E6F40, 16 bytes long.
 Data: < &#192;&#241;&#240;&#247;           > 18 C0 F1 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra