Task 38582885

Name PFKFB3_A18_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1255_0
Workunit 31547119
Created 13 Dec 2025, 14:07:29 UTC
Sent 13 Dec 2025, 14:07:36 UTC
Report deadline 18 Dec 2025, 14:07:36 UTC
Received 14 Dec 2025, 3:26:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 12 hours 38 min 21 sec
CPU time 12 hours 1 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.46 MB
Peak swap size 7.13 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:47:18 (13868): wrapper (7.9.26016): starting
06:47:18 (13868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
06:47:20 (13868): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:20 (13868): 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\7\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\7\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
19:24:56 (13868): C:/Windows/system32/cmd.exe exited; CPU time 43271.796875
19:24:56 (13868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 605346313 bytes.
Dumping objects ->
{3835331} normal block at 0x000002605C324BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000002605C324B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000002605C324AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x000002605C324A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002605C3249E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x000002605DFE9D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000002605DF94F50, 235 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) : {3835242} normal block at 0x000002605C31D300, 8 bytes long.
 Data: <  &#145;\`   > 00 00 91 5C 60 02 00 00 
{3834594} normal block at 0x000002605DF94370, 235 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 0x000002605C31D030, 8 bytes long.
 Data: < &#213;0\`   > 00 D5 30 5C 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002605C3108F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002605C3118C0, 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 0x000002605C3255E0, 16 bytes long.
 Data: <Xe2\`           > 58 65 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002605C325A40, 16 bytes long.
 Data: <0e2\`           > 30 65 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002605C3212E0, 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 0x000002605C325AE0, 16 bytes long.
 Data: < e2\`           > 08 65 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002605C325F90, 16 bytes long.
 Data: <&#224;d2\`           > E0 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002605C325FE0, 16 bytes long.
 Data: <&#184;d2\`           > B8 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002605C325E00, 16 bytes long.
 Data: < d2\`           > 90 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002605C324740, 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 0x000002605C325590, 16 bytes long.
 Data: <8 1\`           > 38 05 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002605C321640, 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 0x000002605C326080, 16 bytes long.
 Data: <  1\`           > 10 05 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002605C3259F0, 16 bytes long.
 Data: <&#232; 1\`           > E8 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002605C325900, 16 bytes long.
 Data: <&#192; 1\`           > C0 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002605C3254F0, 16 bytes long.
 Data: <  1\`           > 98 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002605C325450, 16 bytes long.
 Data: <p 1\`           > 70 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002605C3259A0, 16 bytes long.
 Data: <H 1\`           > 48 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002605C320F20, 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 0x000002605C325DB0, 16 bytes long.
 Data: <  1\`           > 20 04 31 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002605C310420, 320 bytes long.
 Data: <&#176;]2\`     2\`   > B0 5D 32 5C 60 02 00 00 20 0F 32 5C 60 02 00 00 
{274} normal block at 0x000002605C3261C0, 16 bytes long.
 Data: <pd2\`           > 70 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002605C325400, 16 bytes long.
 Data: <Hd2\`           > 48 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002605C3215E0, 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 0x000002605C326030, 16 bytes long.
 Data: < d2\`           > 20 64 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002605C320980, 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 0x000002605C3258B0, 16 bytes long.
 Data: <hc2\`           > 68 63 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002605C325860, 16 bytes long.
 Data: <@c2\`           > 40 63 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002605C3253B0, 16 bytes long.
 Data: < c2\`           > 18 63 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002605C325310, 16 bytes long.
 Data: <&#240;b2\`           > F0 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002605C325950, 16 bytes long.
 Data: <&#200;b2\`           > C8 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002605C325A90, 16 bytes long.
 Data: <&#160;b2\`           > A0 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002605C325630, 16 bytes long.
 Data: <&#208;F2\`           > D0 46 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002605C3246D0, 40 bytes long.
 Data: <0V2\`     &#254;]`   > 30 56 32 5C 60 02 00 00 80 9D FE 5D 60 02 00 00 
{260} normal block at 0x000002605C325E50, 16 bytes long.
 Data: < b2\`           > 80 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002605C325770, 16 bytes long.
 Data: <Xb2\`           > 58 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002605C3213A0, 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 0x000002605C325360, 16 bytes long.
 Data: <0b2\`           > 30 62 32 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002605C326230, 992 bytes long.
 Data: <`S2\`   &#160; 2\`   > 60 53 32 5C 60 02 00 00 A0 13 32 5C 60 02 00 00 
{92} normal block at 0x000002605C320C80, 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 0x000002605C31D120, 16 bytes long.
 Data: <@&#218;0\`           > 40 DA 30 5C 60 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002605C30DA40, 40 bytes long.
 Data: < &#209;1\`     2\`   > 20 D1 31 5C 60 02 00 00 80 0C 32 5C 60 02 00 00 
{69} normal block at 0x000002605C31D0D0, 16 bytes long.
 Data: < &#234;&#175;&#197;&#247;           > 80 EA AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002605C31DD50, 16 bytes long.
 Data: <@&#233;&#175;&#197;&#247;           > 40 E9 AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002605C31CF40, 16 bytes long.
 Data: <&#248;W&#172;&#197;&#247;           > F8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002605C31CFE0, 16 bytes long.
 Data: <&#216;W&#172;&#197;&#247;           > D8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002605C31D800, 16 bytes long.
 Data: <P &#172;&#197;&#247;           > 50 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002605C31D440, 16 bytes long.
 Data: <0 &#172;&#197;&#247;           > 30 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002605C31DDF0, 16 bytes long.
 Data: <&#224; &#172;&#197;&#247;           > E0 02 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002605C31D580, 16 bytes long.
 Data: <  &#172;&#197;&#247;           > 10 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002605C31DCB0, 16 bytes long.
 Data: <p &#172;&#197;&#247;           > 70 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002605C31DA80, 16 bytes long.
 Data: < &#192;&#170;&#197;&#247;           > 18 C0 AA C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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