Task 38583197

Name PFKFB3_A28_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2719_0
Workunit 31547369
Created 13 Dec 2025, 22:04:36 UTC
Sent 13 Dec 2025, 22:04:40 UTC
Report deadline 18 Dec 2025, 22:04:40 UTC
Received 14 Dec 2025, 4:29:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 4 hours 18 min 17 sec
CPU time 4 hours 18 min 17 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 826.69 MB
Peak swap size 10.09 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:11:52 (41540): wrapper (7.9.26016): starting
18:11:52 (41540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
18:11:54 (41540): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:11:54 (41540): 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
22:25:19 (41540): C:/Windows/system32/cmd.exe exited; CPU time 15497.343750
22:25:19 (41540): 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: 349132487 bytes.
Dumping objects ->
{3835285} normal block at 0x000001F20FA6A780, 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 0x000001F20FA6A6A0, 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 0x000001F20FA6B2E0, 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 0x000001F20FA6AF60, 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 0x000001F20FA6ABE0, 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 0x000001F2116F9500, 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 0x000001F211710B50, 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 0x000001F20FA3DF70, 8 bytes long.
 Data: <  &#156; &#242;   > 00 00 9C 0F F2 01 00 00 
{3834577} normal block at 0x000001F211710AA0, 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 0x000001F20FA3E510, 8 bytes long.
 Data: <&#208;&#216;&#177; &#242;   > D0 D8 B1 0F F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001F20FA319B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F20FA32BE0, 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 0x000001F20FA47AE0, 16 bytes long.
 Data: <h&#132;&#164; &#242;           > 68 84 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F20FA47A40, 16 bytes long.
 Data: <@&#132;&#164; &#242;           > 40 84 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F20FA3FFD0, 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 0x000001F20FA47DB0, 16 bytes long.
 Data: < &#132;&#164; &#242;           > 18 84 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F20FA472C0, 16 bytes long.
 Data: <&#240;&#131;&#164; &#242;           > F0 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F20FA47540, 16 bytes long.
 Data: <&#200;&#131;&#164; &#242;           > C8 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F20FA479F0, 16 bytes long.
 Data: <&#160;&#131;&#164; &#242;           > A0 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F20FA42350, 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 0x000001F20FA47810, 16 bytes long.
 Data: <&#216;&#242;&#162; &#242;           > D8 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F20FA404B0, 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 0x000001F20FA47900, 16 bytes long.
 Data: <&#176;&#242;&#162; &#242;           > B0 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F20FA47D60, 16 bytes long.
 Data: < &#242;&#162; &#242;           > 88 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F20FA479A0, 16 bytes long.
 Data: <`&#242;&#162; &#242;           > 60 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F20FA477C0, 16 bytes long.
 Data: <8&#242;&#162; &#242;           > 38 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F20FA47950, 16 bytes long.
 Data: < &#242;&#162; &#242;           > 10 F2 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F20FA47400, 16 bytes long.
 Data: <&#232;&#241;&#162; &#242;           > E8 F1 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F20FA408D0, 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 0x000001F20FA47C70, 16 bytes long.
 Data: <&#192;&#241;&#162; &#242;           > C0 F1 A2 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F20FA2F1C0, 320 bytes long.
 Data: <p|&#164; &#242;   &#208; &#164; &#242;   > 70 7C A4 0F F2 01 00 00 D0 08 A4 0F F2 01 00 00 
{283} normal block at 0x000001F20FA47770, 16 bytes long.
 Data: < &#131;&#164; &#242;           > 80 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F20FA480D0, 16 bytes long.
 Data: <X&#131;&#164; &#242;           > 58 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F20FA40870, 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 0x000001F20FA47C20, 16 bytes long.
 Data: <0&#131;&#164; &#242;           > 30 83 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F20FA402D0, 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 0x000001F20FA47EA0, 16 bytes long.
 Data: <x&#130;&#164; &#242;           > 78 82 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F20FA47FE0, 16 bytes long.
 Data: <P&#130;&#164; &#242;           > 50 82 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F20FA47D10, 16 bytes long.
 Data: <(&#130;&#164; &#242;           > 28 82 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F20FA478B0, 16 bytes long.
 Data: < &#130;&#164; &#242;           > 00 82 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F20FA48080, 16 bytes long.
 Data: <&#216; &#164; &#242;           > D8 81 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F20FA473B0, 16 bytes long.
 Data: <&#176; &#164; &#242;           > B0 81 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F20FA47680, 16 bytes long.
 Data: <&#240; &#164; &#242;           > F0 1E A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F20FA41EF0, 40 bytes long.
 Data: < v&#164; &#242;    &#149;o &#242;   > 80 76 A4 0F F2 01 00 00 00 95 6F 11 F2 01 00 00 
{269} normal block at 0x000001F20FA47F90, 16 bytes long.
 Data: <  &#164; &#242;           > 90 81 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F20FA47590, 16 bytes long.
 Data: <h &#164; &#242;           > 68 81 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F20FA40330, 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 0x000001F20FA47A90, 16 bytes long.
 Data: <@ &#164; &#242;           > 40 81 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F20FA48140, 992 bytes long.
 Data: < z&#164; &#242;   0 &#164; &#242;   > 90 7A A4 0F F2 01 00 00 30 03 A4 0F F2 01 00 00 
{101} normal block at 0x000001F20FA405D0, 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 0x000001F20FA3D7F0, 16 bytes long.
 Data: <&#192;#&#164; &#242;           > C0 23 A4 0F F2 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001F20FA423C0, 40 bytes long.
 Data: <&#240;&#215;&#163; &#242;   &#208; &#164; &#242;   > F0 D7 A3 0F F2 01 00 00 D0 05 A4 0F F2 01 00 00 
{78} normal block at 0x000001F20FA3DED0, 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 0x000001F20FA3E4C0, 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 0x000001F20FA3E420, 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 0x000001F20FA3DFC0, 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 0x000001F20FA3DDE0, 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 0x000001F20FA3DBB0, 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 0x000001F20FA3E150, 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 0x000001F20FA3E330, 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 0x000001F20FA3DA70, 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 0x000001F20FA3E2E0, 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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