Task 38581236

Name PFKFB3_A28_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8094_0
Workunit 31545762
Created 12 Dec 2025, 10:40:13 UTC
Sent 12 Dec 2025, 10:40:17 UTC
Report deadline 17 Dec 2025, 10:40:17 UTC
Received 13 Dec 2025, 0:43:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 6 hours 57 min 17 sec
CPU time 6 hours 57 min 8 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 790.00 MB
Peak swap size 13.06 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:43:14 (40288): wrapper (7.9.26016): starting
12:43:14 (40288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
12:43:16 (40288): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:43:16 (40288): 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
19:39:28 (40288): C:/Windows/system32/cmd.exe exited; CPU time 25028.859375
19:39:28 (40288): 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: 566928989 bytes.
Dumping objects ->
{3835292} normal block at 0x000001C644B6AC20, 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 0x000001C644B6B080, 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 0x000001C642E15320, 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 0x000001C642E15240, 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 0x000001C642E15160, 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 0x000001C644B57B80, 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 0x000001C642E6BB20, 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 0x000001C642E0D350, 8 bytes long.
 Data: <  &#219;B&#198;   > 00 00 DB 42 C6 01 00 00 
{3834577} normal block at 0x000001C642E6B8B0, 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 0x000001C642E0D530, 8 bytes long.
 Data: < &#215;&#223;B&#198;   > 20 D7 DF 42 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C642E01290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C642E01AE0, 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 0x000001C642E16430, 16 bytes long.
 Data: < j&#225;B&#198;           > 98 6A E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C642E158F0, 16 bytes long.
 Data: <pj&#225;B&#198;           > 70 6A E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C642E118A0, 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 0x000001C642E15850, 16 bytes long.
 Data: <Hj&#225;B&#198;           > 48 6A E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C642E165C0, 16 bytes long.
 Data: < j&#225;B&#198;           > 20 6A E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C642E162F0, 16 bytes long.
 Data: <&#248;i&#225;B&#198;           > F8 69 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C642E15CB0, 16 bytes long.
 Data: <&#208;i&#225;B&#198;           > D0 69 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C642E14DE0, 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 0x000001C642E16200, 16 bytes long.
 Data: <X &#224;B&#198;           > 58 07 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C642E11960, 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 0x000001C642E15C60, 16 bytes long.
 Data: <0 &#224;B&#198;           > 30 07 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C642E16570, 16 bytes long.
 Data: <  &#224;B&#198;           > 08 07 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C642E15800, 16 bytes long.
 Data: <&#224; &#224;B&#198;           > E0 06 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C642E15D00, 16 bytes long.
 Data: <&#184; &#224;B&#198;           > B8 06 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C642E161B0, 16 bytes long.
 Data: <  &#224;B&#198;           > 90 06 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C642E16480, 16 bytes long.
 Data: <h &#224;B&#198;           > 68 06 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C642E11660, 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 0x000001C642E15A80, 16 bytes long.
 Data: <@ &#224;B&#198;           > 40 06 E0 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C642E00640, 320 bytes long.
 Data: < Z&#225;B&#198;   ` &#225;B&#198;   > 80 5A E1 42 C6 01 00 00 60 16 E1 42 C6 01 00 00 
{278} normal block at 0x000001C642E157B0, 16 bytes long.
 Data: <&#176;i&#225;B&#198;           > B0 69 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C642E15BC0, 16 bytes long.
 Data: < i&#225;B&#198;           > 88 69 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C642E116C0, 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 0x000001C642E16160, 16 bytes long.
 Data: <`i&#225;B&#198;           > 60 69 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C642E10E20, 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 0x000001C642E16340, 16 bytes long.
 Data: <&#168;h&#225;B&#198;           > A8 68 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C642E16070, 16 bytes long.
 Data: < h&#225;B&#198;           > 80 68 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C642E15AD0, 16 bytes long.
 Data: <Xh&#225;B&#198;           > 58 68 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C642E162A0, 16 bytes long.
 Data: <0h&#225;B&#198;           > 30 68 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C642E15DF0, 16 bytes long.
 Data: < h&#225;B&#198;           > 08 68 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C642E15A30, 16 bytes long.
 Data: <&#224;g&#225;B&#198;           > E0 67 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C642E163E0, 16 bytes long.
 Data: <pM&#225;B&#198;           > 70 4D E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C642E14D70, 40 bytes long.
 Data: <&#224;c&#225;B&#198;    {&#181;D&#198;   > E0 63 E1 42 C6 01 00 00 80 7B B5 44 C6 01 00 00 
{264} normal block at 0x000001C642E15E90, 16 bytes long.
 Data: <&#192;g&#225;B&#198;           > C0 67 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C642E15FD0, 16 bytes long.
 Data: < g&#225;B&#198;           > 98 67 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C642E115A0, 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 0x000001C642E15990, 16 bytes long.
 Data: <pg&#225;B&#198;           > 70 67 E1 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C642E16770, 992 bytes long.
 Data: < Y&#225;B&#198;   &#160; &#225;B&#198;   > 90 59 E1 42 C6 01 00 00 A0 15 E1 42 C6 01 00 00 
{96} normal block at 0x000001C642E11840, 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 0x000001C642E0D800, 16 bytes long.
 Data: <`&#238;&#223;B&#198;           > 60 EE DF 42 C6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001C642DFEE60, 40 bytes long.
 Data: < &#216;&#224;B&#198;   @ &#225;B&#198;   > 00 D8 E0 42 C6 01 00 00 40 18 E1 42 C6 01 00 00 
{73} normal block at 0x000001C642E0D3A0, 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 0x000001C642E0D440, 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 0x000001C642E0DD50, 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 0x000001C642E0D260, 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 0x000001C642E0D850, 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 0x000001C642E0D8F0, 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 0x000001C642E0DA30, 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 0x000001C642E0D300, 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 0x000001C642E0D2B0, 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 0x000001C642E0D760, 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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