Task 38583228

Name PFKFB3_A12_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7963_0
Workunit 31547395
Created 13 Dec 2025, 22:52:25 UTC
Sent 13 Dec 2025, 22:52:37 UTC
Report deadline 18 Dec 2025, 22:52:37 UTC
Received 14 Dec 2025, 6:40:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 5 hours 8 min 4 sec
CPU time 5 hours 8 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.90 MB
Peak swap size 7.05 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:37:39 (124064): wrapper (7.9.26016): starting
02:37:39 (124064): 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
02:37:41 (124064): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:37:41 (124064): 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\19\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\19\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
07:38:13 (124064): C:/Windows/system32/cmd.exe exited; CPU time 18484.421875
07:38:13 (124064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 334727239 bytes.
Dumping objects ->
{3835260} normal block at 0x0000026A711D6970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000026A711D69E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000026A711D6BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x0000026A711D6EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000026A711D72A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000026A72D0C2D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000026A72DA9750, 141 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) : {3835171} normal block at 0x0000026A711A84B0, 8 bytes long.
 Data: <  &#177;rj   > 00 00 B1 72 6A 02 00 00 
{3834557} normal block at 0x0000026A72DA9820, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000026A711A8AA0, 8 bytes long.
 Data: <  &#218;rj   > 10 8D DA 72 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026A711AE3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026A71196350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000026A711B3940, 16 bytes long.
 Data: <hB qj           > 68 42 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026A711B36C0, 16 bytes long.
 Data: <@B qj           > 40 42 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026A711ACFC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000026A711B2F90, 16 bytes long.
 Data: < B qj           > 18 42 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A711B3670, 16 bytes long.
 Data: <&#240;A qj           > F0 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026A711B3210, 16 bytes long.
 Data: <&#200;A qj           > C8 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026A711B39E0, 16 bytes long.
 Data: <&#160;A qj           > A0 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026A711AEC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000026A711B3120, 16 bytes long.
 Data: <8&#195; qj           > 38 C3 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026A711ACB40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000026A711B35D0, 16 bytes long.
 Data: < &#195; qj           > 10 C3 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A711B30D0, 16 bytes long.
 Data: <&#232;&#194; qj           > E8 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026A711B3530, 16 bytes long.
 Data: <&#192;&#194; qj           > C0 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A711B2C20, 16 bytes long.
 Data: < &#194; qj           > 98 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026A711B31C0, 16 bytes long.
 Data: <p&#194; qj           > 70 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A711B38F0, 16 bytes long.
 Data: <H&#194; qj           > 48 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026A711ACC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000026A711B3A30, 16 bytes long.
 Data: < &#194; qj           > 20 C2 19 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026A7119C220, 320 bytes long.
 Data: <0: qj    &#204; qj   > 30 3A 1B 71 6A 02 00 00 00 CC 1A 71 6A 02 00 00 
{274} normal block at 0x0000026A711B3850, 16 bytes long.
 Data: < A qj           > 80 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026A711B2F40, 16 bytes long.
 Data: <XA qj           > 58 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026A711AD380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000026A711B3260, 16 bytes long.
 Data: <0A qj           > 30 41 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026A711AD3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026A711B34E0, 16 bytes long.
 Data: <x@ qj           > 78 40 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026A711B3350, 16 bytes long.
 Data: <P@ qj           > 50 40 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A711B2EF0, 16 bytes long.
 Data: <(@ qj           > 28 40 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026A711B3490, 16 bytes long.
 Data: < @ qj           > 00 40 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026A711B3030, 16 bytes long.
 Data: <&#216;? qj           > D8 3F 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026A711B2EA0, 16 bytes long.
 Data: <&#176;? qj           > B0 3F 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026A711B33F0, 16 bytes long.
 Data: < &#236; qj           > 10 EC 1A 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026A711AEC10, 40 bytes long.
 Data: <&#240;3 qj   &#208;&#194;&#208;rj   > F0 33 1B 71 6A 02 00 00 D0 C2 D0 72 6A 02 00 00 
{260} normal block at 0x0000026A711B2CC0, 16 bytes long.
 Data: < ? qj           > 90 3F 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026A711B2E00, 16 bytes long.
 Data: <h? qj           > 68 3F 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026A711ACEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000026A711B3170, 16 bytes long.
 Data: <@? qj           > 40 3F 1B 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026A711B3F40, 992 bytes long.
 Data: <p1 qj   &#160;&#206; qj   > 70 31 1B 71 6A 02 00 00 A0 CE 1A 71 6A 02 00 00 
{92} normal block at 0x0000026A711AD0E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026A711A8910, 16 bytes long.
 Data: < &#233; qj           > 00 E9 1A 71 6A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026A711AE900, 40 bytes long.
 Data: < &#137; qj   &#224;&#208; qj   > 10 89 1A 71 6A 02 00 00 E0 D0 1A 71 6A 02 00 00 
{69} normal block at 0x0000026A711A8A50, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A711A87D0, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A711A8780, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A711A80F0, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A711A7C90, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A711A89B0, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A711A8460, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026A711A8000, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026A711A8960, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026A711A83C0, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra