Task 38581233

Name PFKFB3_A28_A32_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3313_0
Workunit 31545759
Created 12 Dec 2025, 10:40:03 UTC
Sent 12 Dec 2025, 10:40:17 UTC
Report deadline 17 Dec 2025, 10:40:17 UTC
Received 12 Dec 2025, 17:45:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 7 hours 2 min 22 sec
CPU time 7 hours 2 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,440.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.13 MB
Peak swap size 13.08 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:41:38 (17820): wrapper (7.9.26016): starting
05:41:38 (17820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
05:41:40 (17820): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:41:40 (17820): 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\34\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\34\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
12:42:00 (17820): C:/Windows/system32/cmd.exe exited; CPU time 25342.546875
12:42:00 (17820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 562920501 bytes.
Dumping objects ->
{3835292} normal block at 0x0000016E7FD4DB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000016E7FD4E140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000016E7F3E4FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000016E7F3E4F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000016E7F3E4E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000016E7FD95E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000016E7F43AFA0, 140 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) : {3835203} normal block at 0x0000016E7F3DD1E0, 8 bytes long.
 Data: <  &#163; n   > 00 00 A3 7F 6E 01 00 00 
{3834577} normal block at 0x0000016E7F43B480, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000016E7F3DDFA0, 8 bytes long.
 Data: < &#215;< n   > 20 D7 3C 7F 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016E7F3D0860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016E7F3D1990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000016E7F3E6680, 16 bytes long.
 Data: <hj> n           > 68 6A 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016E7F3E6630, 16 bytes long.
 Data: <@j> n           > 40 6A 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016E7F3E1750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000016E7F3E58C0, 16 bytes long.
 Data: < j> n           > 18 6A 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016E7F3E5A00, 16 bytes long.
 Data: <&#240;i> n           > F0 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016E7F3E6130, 16 bytes long.
 Data: <&#200;i> n           > C8 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016E7F3E5EB0, 16 bytes long.
 Data: <&#160;i> n           > A0 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016E7F3E52F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016E7F3E5DC0, 16 bytes long.
 Data: < &#238;< n           > 08 EE 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016E7F3E19F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016E7F3E5870, 16 bytes long.
 Data: <&#224;&#237;< n           > E0 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016E7F3E5E10, 16 bytes long.
 Data: <&#184;&#237;< n           > B8 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016E7F3E65E0, 16 bytes long.
 Data: < &#237;< n           > 90 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016E7F3E64F0, 16 bytes long.
 Data: <h&#237;< n           > 68 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016E7F3E5820, 16 bytes long.
 Data: <@&#237;< n           > 40 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016E7F3E5FA0, 16 bytes long.
 Data: < &#237;< n           > 18 ED 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016E7F3E1090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016E7F3E5D70, 16 bytes long.
 Data: <&#240;&#236;< n           > F0 EC 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016E7F3CECF0, 320 bytes long.
 Data: <p]> n     > n   > 70 5D 3E 7F 6E 01 00 00 90 10 3E 7F 6E 01 00 00 
{278} normal block at 0x0000016E7F3E64A0, 16 bytes long.
 Data: < i> n           > 80 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016E7F3E5780, 16 bytes long.
 Data: <Xi> n           > 58 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016E7F3E1630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016E7F3E6400, 16 bytes long.
 Data: <0i> n           > 30 69 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016E7F3E1990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016E7F3E57D0, 16 bytes long.
 Data: <xh> n           > 78 68 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016E7F3E6360, 16 bytes long.
 Data: <Ph> n           > 50 68 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016E7F3E6450, 16 bytes long.
 Data: <(h> n           > 28 68 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016E7F3E5C80, 16 bytes long.
 Data: < h> n           > 00 68 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016E7F3E6040, 16 bytes long.
 Data: <&#216;g> n           > D8 67 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016E7F3E62C0, 16 bytes long.
 Data: <&#176;g> n           > B0 67 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016E7F3E61D0, 16 bytes long.
 Data: <0Q> n           > 30 51 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016E7F3E5130, 40 bytes long.
 Data: <&#208;a> n    ^&#217; n   > D0 61 3E 7F 6E 01 00 00 00 5E D9 7F 6E 01 00 00 
{264} normal block at 0x0000016E7F3E5C30, 16 bytes long.
 Data: < g> n           > 90 67 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016E7F3E5B90, 16 bytes long.
 Data: <hg> n           > 68 67 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016E7F3E1150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000016E7F3E5CD0, 16 bytes long.
 Data: <@g> n           > 40 67 3E 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016E7F3E6740, 992 bytes long.
 Data: <&#208;\> n   P > n   > D0 5C 3E 7F 6E 01 00 00 50 11 3E 7F 6E 01 00 00 
{96} normal block at 0x0000016E7F3E1A50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000016E7F3DDEB0, 16 bytes long.
 Data: < &#210;< n           > 80 D2 3C 7F 6E 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016E7F3CD280, 40 bytes long.
 Data: <&#176;&#222;= n   P > n   > B0 DE 3D 7F 6E 01 00 00 50 1A 3E 7F 6E 01 00 00 
{73} normal block at 0x0000016E7F3DD190, 16 bytes long.
 Data: < &#234; :&#247;           > 80 EA 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016E7F3DD2D0, 16 bytes long.
 Data: <@&#233; :&#247;           > 40 E9 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016E7F3DD230, 16 bytes long.
 Data: <&#248;W :&#247;           > F8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016E7F3DD5F0, 16 bytes long.
 Data: <&#216;W :&#247;           > D8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016E7F3DDBE0, 16 bytes long.
 Data: <P  :&#247;           > 50 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016E7F3DD460, 16 bytes long.
 Data: <0  :&#247;           > 30 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016E7F3DDD70, 16 bytes long.
 Data: <&#224;  :&#247;           > E0 02 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016E7F3DD320, 16 bytes long.
 Data: <   :&#247;           > 10 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016E7F3DDE10, 16 bytes long.
 Data: <p  :&#247;           > 70 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016E7F3DDB40, 16 bytes long.
 Data: < &#192; :&#247;           > 18 C0 17 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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