Task 38582918

Name PFKFB3_A16_A15_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4748_0
Workunit 31547147
Created 13 Dec 2025, 14:51:47 UTC
Sent 13 Dec 2025, 14:51:51 UTC
Report deadline 18 Dec 2025, 14:51:51 UTC
Received 14 Dec 2025, 1:34:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 35 min 32 sec
CPU time 5 hours 35 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.71 MB
Peak swap size 13.07 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:13:25 (14656): wrapper (7.9.26016): starting
21:13:25 (14656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
21:13:27 (14656): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:13:27 (14656): 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\3\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\3\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
02:32:55 (14656): C:/Windows/system32/cmd.exe exited; CPU time 20132.062500
02:32:55 (14656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 251018201 bytes.
Dumping objects ->
{3835329} normal block at 0x0000023FAFC01100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000023FAFC00D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000023FAFC011E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000023FAFC00CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000023FAFC00BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000023FAFCAB6B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000023FAFC10900, 160 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) : {3835240} normal block at 0x0000023FAE077340, 8 bytes long.
 Data: <   &#174;?   > 00 00 03 AE 3F 02 00 00 
{3834598} normal block at 0x0000023FAFC10E40, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000023FAE0765D0, 8 bytes long.
 Data: < &#222;&#194;&#175;?   > 80 DE C2 AF 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000023FAE081340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000023FAE06B1C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000023FAE082F60, 16 bytes long.
 Data: <h: &#174;?           > 68 3A 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023FAE082F10, 16 bytes long.
 Data: <@: &#174;?           > 40 3A 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023FAE07CF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000023FAE082BF0, 16 bytes long.
 Data: < : &#174;?           > 18 3A 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023FAE082B50, 16 bytes long.
 Data: <&#240;9 &#174;?           > F0 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023FAE082560, 16 bytes long.
 Data: <&#200;9 &#174;?           > C8 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023FAE082510, 16 bytes long.
 Data: <&#160;9 &#174;?           > A0 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023FAE07B570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000023FAE082B00, 16 bytes long.
 Data: <(&#190; &#174;?           > 28 BE 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023FAE07D220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000023FAE0830A0, 16 bytes long.
 Data: < &#190; &#174;?           > 00 BE 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023FAE0827E0, 16 bytes long.
 Data: <&#216;&#189; &#174;?           > D8 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023FAE082A60, 16 bytes long.
 Data: <&#176;&#189; &#174;?           > B0 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023FAE0832D0, 16 bytes long.
 Data: < &#189; &#174;?           > 88 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FAE082650, 16 bytes long.
 Data: <`&#189; &#174;?           > 60 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FAE0826A0, 16 bytes long.
 Data: <8&#189; &#174;?           > 38 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FAE07D100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000023FAE0826F0, 16 bytes long.
 Data: < &#189; &#174;?           > 10 BD 06 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023FAE06BD10, 320 bytes long.
 Data: <&#240;& &#174;?    &#209; &#174;?   > F0 26 08 AE 3F 02 00 00 00 D1 07 AE 3F 02 00 00 
{281} normal block at 0x0000023FAE083280, 16 bytes long.
 Data: < 9 &#174;?           > 80 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023FAE082DD0, 16 bytes long.
 Data: <X9 &#174;?           > 58 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023FAE07D9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000023FAE0829C0, 16 bytes long.
 Data: <09 &#174;?           > 30 39 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FAE07D940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000023FAE082970, 16 bytes long.
 Data: <x8 &#174;?           > 78 38 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FAE082CE0, 16 bytes long.
 Data: <P8 &#174;?           > 50 38 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023FAE082740, 16 bytes long.
 Data: <(8 &#174;?           > 28 38 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FAE082EC0, 16 bytes long.
 Data: < 8 &#174;?           > 00 38 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FAE083230, 16 bytes long.
 Data: <&#216;7 &#174;?           > D8 37 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FAE082920, 16 bytes long.
 Data: <&#176;7 &#174;?           > B0 37 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FAE0831E0, 16 bytes long.
 Data: <`&#185; &#174;?           > 60 B9 07 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023FAE07B960, 40 bytes long.
 Data: <&#224;1 &#174;?   &#176;&#182;&#202;&#175;?   > E0 31 08 AE 3F 02 00 00 B0 B6 CA AF 3F 02 00 00 
{267} normal block at 0x0000023FAE082790, 16 bytes long.
 Data: < 7 &#174;?           > 90 37 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FAE083190, 16 bytes long.
 Data: <h7 &#174;?           > 68 37 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023FAE07DCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000023FAE082E70, 16 bytes long.
 Data: <@7 &#174;?           > 40 37 08 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FAE083740, 992 bytes long.
 Data: <p. &#174;?   &#160;&#220; &#174;?   > 70 2E 08 AE 3F 02 00 00 A0 DC 07 AE 3F 02 00 00 
{99} normal block at 0x0000023FAE07CDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000023FAE076F80, 16 bytes long.
 Data: < &#181; &#174;?           > 00 B5 07 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000023FAE07B500, 40 bytes long.
 Data: < o &#174;?   &#160;&#205; &#174;?   > 80 6F 07 AE 3F 02 00 00 A0 CD 07 AE 3F 02 00 00 
{76} normal block at 0x0000023FAE076940, 16 bytes long.
 Data: < &#234;&#145;c&#247;           > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023FAE076670, 16 bytes long.
 Data: <@&#233;&#145;c&#247;           > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023FAE0772F0, 16 bytes long.
 Data: <&#248;W&#142;c&#247;           > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023FAE076FD0, 16 bytes long.
 Data: <&#216;W&#142;c&#247;           > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FAE077110, 16 bytes long.
 Data: <P &#142;c&#247;           > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FAE0768F0, 16 bytes long.
 Data: <0 &#142;c&#247;           > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023FAE0768A0, 16 bytes long.
 Data: <&#224; &#142;c&#247;           > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023FAE076C10, 16 bytes long.
 Data: <  &#142;c&#247;           > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023FAE076D00, 16 bytes long.
 Data: <p &#142;c&#247;           > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023FAE076B20, 16 bytes long.
 Data: < &#192;&#140;c&#247;           > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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