Task 38581079

Name PFKFB3_A12_A14_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5975_0
Workunit 31545605
Created 12 Dec 2025, 10:33:17 UTC
Sent 12 Dec 2025, 10:33:24 UTC
Report deadline 17 Dec 2025, 10:33:24 UTC
Received 12 Dec 2025, 18:12:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 3 hours 51 min 42 sec
CPU time 3 hours 51 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 806.54 MB
Peak swap size 10.05 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:23:06 (42176): wrapper (7.9.26016): starting
08:23:06 (42176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
08:23:08 (42176): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:08 (42176): 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
12:08:19 (42176): C:/Windows/system32/cmd.exe exited; CPU time 13902.609375
12:08:19 (42176): 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: 299854619 bytes.
Dumping objects ->
{3835285} normal block at 0x000001F2DEBDB270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001F2DEBDA9B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001F2DEBDA940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x000001F2DEBDB200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001F2DEBDB190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x000001F2E0827D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001F2E0840B50, 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) : {3835196} normal block at 0x000001F2DEBAE380, 8 bytes long.
 Data: <  &#180;&#222;&#242;   > 00 00 B4 DE F2 01 00 00 
{3834577} normal block at 0x000001F2E0840680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000001F2DEBAD8E0, 8 bytes long.
 Data: <&#208;&#216;&#200;&#222;&#242;   > D0 D8 C8 DE F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001F2DEBA19B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F2DEBA2760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001F2DEBB7FE0, 16 bytes long.
 Data: <h&#132;&#187;&#222;&#242;           > 68 84 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F2DEBB7360, 16 bytes long.
 Data: <@&#132;&#187;&#222;&#242;           > 40 84 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F2DEBAFB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001F2DEBB75E0, 16 bytes long.
 Data: < &#132;&#187;&#222;&#242;           > 18 84 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F2DEBB7950, 16 bytes long.
 Data: <&#240;&#131;&#187;&#222;&#242;           > F0 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F2DEBB7EA0, 16 bytes long.
 Data: <&#200;&#131;&#187;&#222;&#242;           > C8 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F2DEBB7B80, 16 bytes long.
 Data: <&#160;&#131;&#187;&#222;&#242;           > A0 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F2DEBB2350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001F2DEBB8080, 16 bytes long.
 Data: <&#216;&#242;&#185;&#222;&#242;           > D8 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F2DEBB0150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001F2DEBB7DB0, 16 bytes long.
 Data: <&#176;&#242;&#185;&#222;&#242;           > B0 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F2DEBB7A90, 16 bytes long.
 Data: < &#242;&#185;&#222;&#242;           > 88 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F2DEBB7900, 16 bytes long.
 Data: <`&#242;&#185;&#222;&#242;           > 60 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F2DEBB7C20, 16 bytes long.
 Data: <8&#242;&#185;&#222;&#242;           > 38 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F2DEBB7AE0, 16 bytes long.
 Data: < &#242;&#185;&#222;&#242;           > 10 F2 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F2DEBB7F90, 16 bytes long.
 Data: <&#232;&#241;&#185;&#222;&#242;           > E8 F1 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F2DEBB0690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001F2DEBB7590, 16 bytes long.
 Data: <&#192;&#241;&#185;&#222;&#242;           > C0 F1 B9 DE F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F2DEB9F1C0, 320 bytes long.
 Data: < u&#187;&#222;&#242;     &#187;&#222;&#242;   > 90 75 BB DE F2 01 00 00 90 06 BB DE F2 01 00 00 
{283} normal block at 0x000001F2DEBB7F40, 16 bytes long.
 Data: < &#131;&#187;&#222;&#242;           > 80 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F2DEBB8030, 16 bytes long.
 Data: <X&#131;&#187;&#222;&#242;           > 58 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2DEBB0630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001F2DEBB7E50, 16 bytes long.
 Data: <0&#131;&#187;&#222;&#242;           > 30 83 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F2DEBB0390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001F2DEBB7EF0, 16 bytes long.
 Data: <x&#130;&#187;&#222;&#242;           > 78 82 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F2DEBB72C0, 16 bytes long.
 Data: <P&#130;&#187;&#222;&#242;           > 50 82 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F2DEBB7630, 16 bytes long.
 Data: <(&#130;&#187;&#222;&#242;           > 28 82 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F2DEBB77C0, 16 bytes long.
 Data: < &#130;&#187;&#222;&#242;           > 00 82 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2DEBB7E00, 16 bytes long.
 Data: <&#216; &#187;&#222;&#242;           > D8 81 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F2DEBB7BD0, 16 bytes long.
 Data: <&#176; &#187;&#222;&#242;           > B0 81 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2DEBB7D10, 16 bytes long.
 Data: <&#240;%&#187;&#222;&#242;           > F0 25 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F2DEBB25F0, 40 bytes long.
 Data: < }&#187;&#222;&#242;    }&#130;&#224;&#242;   > 10 7D BB DE F2 01 00 00 00 7D 82 E0 F2 01 00 00 
{269} normal block at 0x000001F2DEBB7B30, 16 bytes long.
 Data: <  &#187;&#222;&#242;           > 90 81 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F2DEBB76D0, 16 bytes long.
 Data: <h &#187;&#222;&#242;           > 68 81 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F2DEBB05D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001F2DEBB74A0, 16 bytes long.
 Data: <@ &#187;&#222;&#242;           > 40 81 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2DEBB8140, 992 bytes long.
 Data: <&#160;t&#187;&#222;&#242;   &#208; &#187;&#222;&#242;   > A0 74 BB DE F2 01 00 00 D0 05 BB DE F2 01 00 00 
{101} normal block at 0x000001F2DEBB06F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001F2DEBAE290, 16 bytes long.
 Data: < !&#187;&#222;&#242;           > 90 21 BB DE F2 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001F2DEBB2190, 40 bytes long.
 Data: < &#226;&#186;&#222;&#242;   &#240; &#187;&#222;&#242;   > 90 E2 BA DE F2 01 00 00 F0 06 BB DE F2 01 00 00 
{78} normal block at 0x000001F2DEBAE1F0, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F2DEBAD7F0, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F2DEBADA20, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F2DEBADCF0, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F2DEBAE1A0, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F2DEBAE150, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F2DEBADA70, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F2DEBAD840, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F2DEBAE060, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F2DEBAE650, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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