Task 38581196

Name PFKFB3_A25_A41_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5143_0
Workunit 31545722
Created 12 Dec 2025, 10:38:28 UTC
Sent 12 Dec 2025, 10:38:40 UTC
Report deadline 17 Dec 2025, 10:38:40 UTC
Received 13 Dec 2025, 0:20:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 5 hours 13 min 38 sec
CPU time 4 hours 53 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,613.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.31 MB
Peak swap size 8.61 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:57:02 (28676): wrapper (7.9.26016): starting
18:57:02 (28676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
18:57:05 (28676): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:57:05 (28676): 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
00:09:37 (28676): C:/Windows/system32/cmd.exe exited; CPU time 17631.968750
00:09:37 (28676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 362160225 bytes.
Dumping objects ->
{3835253} normal block at 0x000002AAB650B620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002AAB64E6060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002AAB64E5FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000002AAB64E5F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002AAB64E5F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000002AAB832D070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835165} normal block at 0x000002AAB64DDFB0, 8 bytes long.
 Data: <  G&#182;&#170;   > 00 00 47 B6 AA 02 00 00 
{3833959} normal block at 0x000002AAB64DDA60, 8 bytes long.
 Data: <@&#228;#&#184;&#170;   > 40 E4 23 B8 AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AAB64D0950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AAB64D19D0, 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 0x000002AAB64E68F0, 16 bytes long.
 Data: <&#184;xN&#182;&#170;           > B8 78 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AAB64E6670, 16 bytes long.
 Data: < xN&#182;&#170;           > 90 78 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AAB64DFB80, 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 0x000002AAB64E7340, 16 bytes long.
 Data: <hxN&#182;&#170;           > 68 78 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AAB64E6DF0, 16 bytes long.
 Data: <@xN&#182;&#170;           > 40 78 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AAB64E7070, 16 bytes long.
 Data: < xN&#182;&#170;           > 18 78 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AAB64E7520, 16 bytes long.
 Data: <&#240;wN&#182;&#170;           > F0 77 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AAB64E5C00, 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 0x000002AAB64E6FD0, 16 bytes long.
 Data: <&#216; M&#182;&#170;           > D8 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AAB64DF880, 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 0x000002AAB64E6D00, 16 bytes long.
 Data: <&#176; M&#182;&#170;           > B0 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AAB64E6EE0, 16 bytes long.
 Data: <  M&#182;&#170;           > 88 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AAB64E7250, 16 bytes long.
 Data: <` M&#182;&#170;           > 60 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AAB64E7390, 16 bytes long.
 Data: <8 M&#182;&#170;           > 38 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AAB64E7200, 16 bytes long.
 Data: <  M&#182;&#170;           > 10 06 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AAB64E6C10, 16 bytes long.
 Data: <&#232; M&#182;&#170;           > E8 05 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AAB64DFAC0, 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 0x000002AAB64E6BC0, 16 bytes long.
 Data: <&#192; M&#182;&#170;           > C0 05 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AAB64D05C0, 320 bytes long.
 Data: <&#192;kN&#182;&#170;   &#192;&#250;M&#182;&#170;   > C0 6B 4E B6 AA 02 00 00 C0 FA 4D B6 AA 02 00 00 
{275} normal block at 0x000002AAB64E7160, 16 bytes long.
 Data: <&#208;wN&#182;&#170;           > D0 77 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AAB64E74D0, 16 bytes long.
 Data: <&#168;wN&#182;&#170;           > A8 77 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AAB64DF9A0, 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 0x000002AAB64E7480, 16 bytes long.
 Data: < wN&#182;&#170;           > 80 77 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AAB64DFC40, 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 0x000002AAB64E6E90, 16 bytes long.
 Data: <&#200;vN&#182;&#170;           > C8 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AAB64E6F80, 16 bytes long.
 Data: <&#160;vN&#182;&#170;           > A0 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AAB64E72F0, 16 bytes long.
 Data: <xvN&#182;&#170;           > 78 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AAB64E7110, 16 bytes long.
 Data: <PvN&#182;&#170;           > 50 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AAB64E6D50, 16 bytes long.
 Data: <(vN&#182;&#170;           > 28 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AAB64E6B70, 16 bytes long.
 Data: < vN&#182;&#170;           > 00 76 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AAB64E6E40, 16 bytes long.
 Data: <&#192;]N&#182;&#170;           > C0 5D 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AAB64E5DC0, 40 bytes long.
 Data: <@nN&#182;&#170;   p&#208;2&#184;&#170;   > 40 6E 4E B6 AA 02 00 00 70 D0 32 B8 AA 02 00 00 
{261} normal block at 0x000002AAB64E7020, 16 bytes long.
 Data: <&#224;uN&#182;&#170;           > E0 75 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AAB64E7430, 16 bytes long.
 Data: <&#184;uN&#182;&#170;           > B8 75 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AAB64DFD00, 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 0x000002AAB64E67B0, 16 bytes long.
 Data: < uN&#182;&#170;           > 90 75 4E B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AAB64E7590, 992 bytes long.
 Data: <&#176;gN&#182;&#170;    &#253;M&#182;&#170;   > B0 67 4E B6 AA 02 00 00 00 FD 4D B6 AA 02 00 00 
{93} normal block at 0x000002AAB64DF5E0, 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 0x000002AAB64DDB00, 16 bytes long.
 Data: <&#192;(M&#182;&#170;           > C0 28 4D B6 AA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AAB64D28C0, 40 bytes long.
 Data: < &#219;M&#182;&#170;   &#224;&#245;M&#182;&#170;   > 00 DB 4D B6 AA 02 00 00 E0 F5 4D B6 AA 02 00 00 
{70} normal block at 0x000002AAB64DDDD0, 16 bytes long.
 Data: < &#234;&#255;&#217;&#246;           > 80 EA FF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AAB64DDF60, 16 bytes long.
 Data: <@&#233;&#255;&#217;&#246;           > 40 E9 FF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AAB64DDF10, 16 bytes long.
 Data: <&#248;W&#252;&#217;&#246;           > F8 57 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AAB64DD100, 16 bytes long.
 Data: <&#216;W&#252;&#217;&#246;           > D8 57 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AAB64DDBA0, 16 bytes long.
 Data: <P &#252;&#217;&#246;           > 50 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AAB64DD0B0, 16 bytes long.
 Data: <0 &#252;&#217;&#246;           > 30 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AAB64DDC90, 16 bytes long.
 Data: <&#224; &#252;&#217;&#246;           > E0 02 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AAB64DDA10, 16 bytes long.
 Data: <  &#252;&#217;&#246;           > 10 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AAB64DD6F0, 16 bytes long.
 Data: <p &#252;&#217;&#246;           > 70 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AAB64DD290, 16 bytes long.
 Data: < &#192;&#250;&#217;&#246;           > 18 C0 FA D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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