Task 38581269

Name PFKFB3_A37_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3834_0
Workunit 31545795
Created 12 Dec 2025, 10:41:38 UTC
Sent 12 Dec 2025, 10:41:40 UTC
Report deadline 17 Dec 2025, 10:41:40 UTC
Received 13 Dec 2025, 3:43:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 8 hours 24 min
CPU time 8 hours 15 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,399.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.75 MB
Peak swap size 13.01 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:59:04 (20736): wrapper (7.9.26016): starting
12:59:04 (20736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
12:59:07 (20736): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:07 (20736): 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\30\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\30\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
21:21:53 (20736): C:/Windows/system32/cmd.exe exited; CPU time 29742.500000
21:21:53 (20736): 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: 470364677 bytes.
Dumping objects ->
{3835231} normal block at 0x000001D9E2D5F160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001D9E1046E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001D9E1046770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001D9E1046E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001D9E1046D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001D9E2DA99B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001D9E2DC0160, 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) : {3835142} normal block at 0x000001D9E103DC10, 8 bytes long.
 Data: <  &#254;&#224;&#217;   > 00 00 FE E0 D9 01 00 00 
{3834540} normal block at 0x000001D9E2DC0370, 102 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 0x000001D9E103D710, 8 bytes long.
 Data: <p&#213; &#225;&#217;   > 70 D5 02 E1 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D9E1031220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9E1031AE0, 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 0x000001D9E1047A70, 16 bytes long.
 Data: <h&#130; &#225;&#217;           > 68 82 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9E1047980, 16 bytes long.
 Data: <@&#130; &#225;&#217;           > 40 82 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9E10415C0, 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 0x000001D9E1047890, 16 bytes long.
 Data: < &#130; &#225;&#217;           > 18 82 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9E1047840, 16 bytes long.
 Data: <&#240;  &#225;&#217;           > F0 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9E1047200, 16 bytes long.
 Data: <&#200;  &#225;&#217;           > C8 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9E1047160, 16 bytes long.
 Data: <&#160;  &#225;&#217;           > A0 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9E10467E0, 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 0x000001D9E1047110, 16 bytes long.
 Data: <8&#228; &#225;&#217;           > 38 E4 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9E1041500, 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 0x000001D9E1047610, 16 bytes long.
 Data: < &#228; &#225;&#217;           > 10 E4 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9E1047B10, 16 bytes long.
 Data: <&#232;&#227; &#225;&#217;           > E8 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9E10477F0, 16 bytes long.
 Data: <&#192;&#227; &#225;&#217;           > C0 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9E10470C0, 16 bytes long.
 Data: < &#227; &#225;&#217;           > 98 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9E1047E80, 16 bytes long.
 Data: <p&#227; &#225;&#217;           > 70 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9E1047070, 16 bytes long.
 Data: <H&#227; &#225;&#217;           > 48 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9E1040A80, 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 0x000001D9E10476B0, 16 bytes long.
 Data: < &#227; &#225;&#217;           > 20 E3 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9E102E320, 320 bytes long.
 Data: <&#176;v &#225;&#217;      &#225;&#217;   > B0 76 04 E1 D9 01 00 00 80 0A 04 E1 D9 01 00 00 
{275} normal block at 0x000001D9E1047020, 16 bytes long.
 Data: <   &#225;&#217;           > 80 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9E1047340, 16 bytes long.
 Data: <X  &#225;&#217;           > 58 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9E1041560, 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 0x000001D9E1047570, 16 bytes long.
 Data: <0  &#225;&#217;           > 30 81 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9E1040D80, 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 0x000001D9E10477A0, 16 bytes long.
 Data: <x  &#225;&#217;           > 78 80 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9E1047AC0, 16 bytes long.
 Data: <P  &#225;&#217;           > 50 80 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9E1047CF0, 16 bytes long.
 Data: <(  &#225;&#217;           > 28 80 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9E1047C00, 16 bytes long.
 Data: <   &#225;&#217;           > 00 80 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9E1047480, 16 bytes long.
 Data: <&#216;  &#225;&#217;           > D8 7F 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9E1047520, 16 bytes long.
 Data: <&#176;  &#225;&#217;           > B0 7F 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9E1047D40, 16 bytes long.
 Data: <&#160;i &#225;&#217;           > A0 69 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9E10469A0, 40 bytes long.
 Data: <@} &#225;&#217;   &#176; &#218;&#226;&#217;   > 40 7D 04 E1 D9 01 00 00 B0 99 DA E2 D9 01 00 00 
{261} normal block at 0x000001D9E1046FD0, 16 bytes long.
 Data: <   &#225;&#217;           > 90 7F 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9E1047B60, 16 bytes long.
 Data: <h  &#225;&#217;           > 68 7F 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9E1041440, 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 0x000001D9E10472A0, 16 bytes long.
 Data: <@  &#225;&#217;           > 40 7F 04 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9E1047F40, 992 bytes long.
 Data: <&#160;r &#225;&#217;   @  &#225;&#217;   > A0 72 04 E1 D9 01 00 00 40 14 04 E1 D9 01 00 00 
{93} normal block at 0x000001D9E1040B40, 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 0x000001D9E103D030, 16 bytes long.
 Data: <@&#236; &#225;&#217;           > 40 EC 02 E1 D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D9E102EC40, 40 bytes long.
 Data: <0&#208; &#225;&#217;   @  &#225;&#217;   > 30 D0 03 E1 D9 01 00 00 40 0B 04 E1 D9 01 00 00 
{70} normal block at 0x000001D9E103DA30, 16 bytes long.
 Data: < &#234;&#179;r&#246;           > 80 EA B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9E103DD00, 16 bytes long.
 Data: <@&#233;&#179;r&#246;           > 40 E9 B3 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9E103DB20, 16 bytes long.
 Data: <&#248;W&#176;r&#246;           > F8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9E103D3A0, 16 bytes long.
 Data: <&#216;W&#176;r&#246;           > D8 57 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9E103D490, 16 bytes long.
 Data: <P &#176;r&#246;           > 50 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9E103D800, 16 bytes long.
 Data: <0 &#176;r&#246;           > 30 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9E103D440, 16 bytes long.
 Data: <&#224; &#176;r&#246;           > E0 02 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9E103D990, 16 bytes long.
 Data: <  &#176;r&#246;           > 10 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9E103DE90, 16 bytes long.
 Data: <p &#176;r&#246;           > 70 04 B0 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9E103DA80, 16 bytes long.
 Data: < &#192;&#174;r&#246;           > 18 C0 AE 72 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra