Task 38583641

Name PFKFB3_A17_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0419_2
Workunit 31547387
Created 14 Dec 2025, 11:42:04 UTC
Sent 14 Dec 2025, 11:42:09 UTC
Report deadline 19 Dec 2025, 11:42:09 UTC
Received 14 Dec 2025, 22:44:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 5 hours 20 min 20 sec
CPU time 5 hours 20 min 20 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 761.75 MB
Peak swap size 7.07 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:28:43 (170212): wrapper (7.9.26016): starting
18:28:43 (170212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
18:28:45 (170212): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:28:45 (170212): 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
23:41:56 (170212): C:/Windows/system32/cmd.exe exited; CPU time 19220.843750
23:41:56 (170212): 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: 354079931 bytes.
Dumping objects ->
{3835260} normal block at 0x000001B94A1772A0, 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 0x000001B94A176D60, 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 0x000001B94A176CF0, 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 0x000001B94A177310, 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 0x000001B94A176820, 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 0x000001B94BD7C8D0, 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 0x000001B94BCF0C70, 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 0x000001B94A147E70, 8 bytes long.
 Data: <   J&#185;   > 00 00 10 4A B9 01 00 00 
{3834557} normal block at 0x000001B94BCF01E0, 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 0x000001B94A1489B0, 8 bytes long.
 Data: < ,&#213;K&#185;   > 10 2C D5 4B B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B94A151C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B94A1364D0, 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 0x000001B94A152DB0, 16 bytes long.
 Data: <hB J&#185;           > 68 42 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B94A153030, 16 bytes long.
 Data: <@B J&#185;           > 40 42 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B94A14CFC0, 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 0x000001B94A153AD0, 16 bytes long.
 Data: < B J&#185;           > 18 42 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B94A153A80, 16 bytes long.
 Data: <&#240;A J&#185;           > F0 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B94A1538F0, 16 bytes long.
 Data: <&#200;A J&#185;           > C8 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B94A1536C0, 16 bytes long.
 Data: <&#160;A J&#185;           > A0 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B94A14ED60, 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 0x000001B94A153670, 16 bytes long.
 Data: <hd J&#185;           > 68 64 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B94A14CBA0, 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 0x000001B94A1539E0, 16 bytes long.
 Data: <@d J&#185;           > 40 64 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B94A152D60, 16 bytes long.
 Data: < d J&#185;           > 18 64 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B94A153990, 16 bytes long.
 Data: <&#240;c J&#185;           > F0 63 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B94A152BD0, 16 bytes long.
 Data: <&#200;c J&#185;           > C8 63 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B94A1538A0, 16 bytes long.
 Data: <&#160;c J&#185;           > A0 63 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B94A152E50, 16 bytes long.
 Data: <xc J&#185;           > 78 63 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B94A14D560, 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 0x000001B94A152D10, 16 bytes long.
 Data: <Pc J&#185;           > 50 63 13 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B94A136350, 320 bytes long.
 Data: < - J&#185;   `&#213; J&#185;   > 10 2D 15 4A B9 01 00 00 60 D5 14 4A B9 01 00 00 
{274} normal block at 0x000001B94A153620, 16 bytes long.
 Data: < A J&#185;           > 80 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B94A153170, 16 bytes long.
 Data: <XA J&#185;           > 58 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B94A14D740, 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 0x000001B94A153A30, 16 bytes long.
 Data: <0A J&#185;           > 30 41 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B94A14D1A0, 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 0x000001B94A153850, 16 bytes long.
 Data: <x@ J&#185;           > 78 40 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B94A153940, 16 bytes long.
 Data: <P@ J&#185;           > 50 40 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B94A152E00, 16 bytes long.
 Data: <(@ J&#185;           > 28 40 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B94A1535D0, 16 bytes long.
 Data: < @ J&#185;           > 00 40 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B94A153530, 16 bytes long.
 Data: <&#216;? J&#185;           > D8 3F 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B94A153800, 16 bytes long.
 Data: <&#176;? J&#185;           > B0 3F 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B94A153350, 16 bytes long.
 Data: < &#236; J&#185;           > 10 EC 14 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B94A14EC10, 40 bytes long.
 Data: <P3 J&#185;   &#208;&#200;&#215;K&#185;   > 50 33 15 4A B9 01 00 00 D0 C8 D7 4B B9 01 00 00 
{260} normal block at 0x000001B94A153440, 16 bytes long.
 Data: < ? J&#185;           > 90 3F 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B94A1533F0, 16 bytes long.
 Data: <h? J&#185;           > 68 3F 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B94A14CF00, 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 0x000001B94A152EF0, 16 bytes long.
 Data: <@? J&#185;           > 40 3F 15 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B94A153F40, 992 bytes long.
 Data: <&#240;. J&#185;    &#207; J&#185;   > F0 2E 15 4A B9 01 00 00 00 CF 14 4A B9 01 00 00 
{92} normal block at 0x000001B94A14D200, 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 0x000001B94A1485F0, 16 bytes long.
 Data: <&#192;&#234; J&#185;           > C0 EA 14 4A B9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B94A14EAC0, 40 bytes long.
 Data: <&#240;&#133; J&#185;    &#210; J&#185;   > F0 85 14 4A B9 01 00 00 00 D2 14 4A B9 01 00 00 
{69} normal block at 0x000001B94A148000, 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 0x000001B94A148280, 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 0x000001B94A148910, 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 0x000001B94A148190, 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 0x000001B94A1488C0, 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 0x000001B94A148500, 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 0x000001B94A148640, 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 0x000001B94A1480F0, 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 0x000001B94A1487D0, 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 0x000001B94A147FB0, 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>
]]>


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