Task 38581191

Name PFKFB3_A25_A40_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7020_0
Workunit 31545717
Created 12 Dec 2025, 10:38:13 UTC
Sent 12 Dec 2025, 10:38:16 UTC
Report deadline 17 Dec 2025, 10:38:16 UTC
Received 13 Dec 2025, 18:18:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605927
Run time 10 hours 5 min 50 sec
CPU time 8 hours 42 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,564.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.32 MB
Peak swap size 7.26 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:13:08 (40944): wrapper (7.9.26016): starting
09:13:08 (40944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A40_0.pdb
QB_A25_A40_0.xml
QB_A25_A40_equil.pdb
QB_A25_A40.inpcrd
QB_A25_A40_input.yaml
QB_A25_A40_mdlambda.pdb
QB_A25_A40_min.pdb
QB_A25_A40_npt.pdb
QB_A25_A40.pdb
QB_A25_A40.prmtop
QB_A25_A40_sys.xml
QB_A25_A40_therm.pdb
run.bat
run.sh
09:13:12 (40944): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:13:12 (40944): 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\17\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\17\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
19:16:06 (40944): C:/Windows/system32/cmd.exe exited; CPU time 31328.796875
19:16:06 (40944): 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: 736607651 bytes.
Dumping objects ->
{3835386} normal block at 0x000001A2EB420F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001A2EB420D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835364} normal block at 0x000001A2EB420CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835353} normal block at 0x000001A2EB420AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001A2EB420A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835311} normal block at 0x000001A2E97F07E0, 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) : {3835298} normal block at 0x000001A2E97EEA30, 8 bytes long.
 Data: <  |&#233;&#162;   > 00 00 7C E9 A2 01 00 00 
{3833981} normal block at 0x000001A2E97EE8A0, 8 bytes long.
 Data: <&#208;&#230;}&#233;&#162;   > D0 E6 7D E9 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001A2E97E24D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001A2E97E2860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001A2E97F8D40, 16 bytes long.
 Data: <&#184;&#146; &#233;&#162;           > B8 92 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001A2E97F85C0, 16 bytes long.
 Data: < &#146; &#233;&#162;           > 90 92 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001A2E97F3F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001A2E97F8B10, 16 bytes long.
 Data: <h&#146; &#233;&#162;           > 68 92 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001A2E97F8610, 16 bytes long.
 Data: <@&#146; &#233;&#162;           > 40 92 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A2E97F83E0, 16 bytes long.
 Data: < &#146; &#233;&#162;           > 18 92 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A2E97F8A70, 16 bytes long.
 Data: <&#240;&#145; &#233;&#162;           > F0 91 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A2E97F34B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001A2E97F82F0, 16 bytes long.
 Data: <&#184;/ &#233;&#162;           > B8 2F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A2E97F4270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001A2E97F8C50, 16 bytes long.
 Data: < / &#233;&#162;           > 90 2F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2E97F82A0, 16 bytes long.
 Data: <h/ &#233;&#162;           > 68 2F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2E97F8390, 16 bytes long.
 Data: <@/ &#233;&#162;           > 40 2F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2E97F8570, 16 bytes long.
 Data: < / &#233;&#162;           > 18 2F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2E97F8200, 16 bytes long.
 Data: <&#240;. &#233;&#162;           > F0 2E 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2E97F8160, 16 bytes long.
 Data: <&#200;. &#233;&#162;           > C8 2E 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2E97F49F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001A2E97F8430, 16 bytes long.
 Data: <&#160;. &#233;&#162;           > A0 2E 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2E97F2EA0, 320 bytes long.
 Data: <0&#132; &#233;&#162;   &#240;I &#233;&#162;   > 30 84 7F E9 A2 01 00 00 F0 49 7F E9 A2 01 00 00 
{286} normal block at 0x000001A2E97F8110, 16 bytes long.
 Data: <&#208;&#145; &#233;&#162;           > D0 91 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2E97F8070, 16 bytes long.
 Data: <&#168;&#145; &#233;&#162;           > A8 91 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2E97F44B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001A2E97F8BB0, 16 bytes long.
 Data: < &#145; &#233;&#162;           > 80 91 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2E97F3DF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001A2E97F8F20, 16 bytes long.
 Data: <&#200;  &#233;&#162;           > C8 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2E97F8340, 16 bytes long.
 Data: <&#160;  &#233;&#162;           > A0 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2E97F7FD0, 16 bytes long.
 Data: <x  &#233;&#162;           > 78 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2E97F8520, 16 bytes long.
 Data: <P  &#233;&#162;           > 50 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2E97F8B60, 16 bytes long.
 Data: <(  &#233;&#162;           > 28 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2E97F8AC0, 16 bytes long.
 Data: <   &#233;&#162;           > 00 90 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2E97F8020, 16 bytes long.
 Data: <&#240;2 &#233;&#162;           > F0 32 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2E97F32F0, 40 bytes long.
 Data: <   &#233;&#162;   &#224;  &#233;&#162;   > 20 80 7F E9 A2 01 00 00 E0 07 7F E9 A2 01 00 00 
{272} normal block at 0x000001A2E97F8ED0, 16 bytes long.
 Data: <&#224;  &#233;&#162;           > E0 8F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2E97F8E80, 16 bytes long.
 Data: <&#184;  &#233;&#162;           > B8 8F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2E97F47B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001A2E97F81B0, 16 bytes long.
 Data: <   &#233;&#162;           > 90 8F 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2E97F8F90, 992 bytes long.
 Data: <&#176;  &#233;&#162;   &#176;G &#233;&#162;   > B0 81 7F E9 A2 01 00 00 B0 47 7F E9 A2 01 00 00 
{104} normal block at 0x000001A2E97F4810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001A2E97EF0C0, 16 bytes long.
 Data: < 5 &#233;&#162;           > 90 35 7F E9 A2 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001A2E97F3590, 40 bytes long.
 Data: <&#192;&#240;~&#233;&#162;    H &#233;&#162;   > C0 F0 7E E9 A2 01 00 00 10 48 7F E9 A2 01 00 00 
{81} normal block at 0x000001A2E97EEE90, 16 bytes long.
 Data: < &#234; &#235;&#246;           > 80 EA 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001A2E97EEDA0, 16 bytes long.
 Data: <@&#233; &#235;&#246;           > 40 E9 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001A2E97EF2A0, 16 bytes long.
 Data: <&#248;W &#235;&#246;           > F8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001A2E97EE9E0, 16 bytes long.
 Data: <&#216;W &#235;&#246;           > D8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001A2E97EE940, 16 bytes long.
 Data: <P  &#235;&#246;           > 50 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A2E97EEE40, 16 bytes long.
 Data: <0  &#235;&#246;           > 30 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A2E97EE7B0, 16 bytes long.
 Data: <&#224;  &#235;&#246;           > E0 02 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A2E97EE760, 16 bytes long.
 Data: <   &#235;&#246;           > 10 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A2E97EE990, 16 bytes long.
 Data: <p  &#235;&#246;           > 70 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A2E97EE580, 16 bytes long.
 Data: < &#192; &#235;&#246;           > 18 C0 13 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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