Task 38581142

Name PFKFB3_A18_A21_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9164_0
Workunit 31545668
Created 12 Dec 2025, 10:36:02 UTC
Sent 12 Dec 2025, 10:36:05 UTC
Report deadline 17 Dec 2025, 10:36:05 UTC
Received 13 Dec 2025, 1:27:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624436
Run time 7 hours 57 min 7 sec
CPU time 7 hours 57 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,477.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 831.29 MB
Peak swap size 25.24 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:43:44 (33872): wrapper (7.9.26016): starting
18:43:44 (33872): 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
18:43:46 (33872): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:43:46 (33872): 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\68\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\68\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
02:22:03 (33872): C:/Windows/system32/cmd.exe exited; CPU time 28627.125000
02:22:03 (33872): 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: 760659059 bytes.
Dumping objects ->
{3835222} normal block at 0x00000000025D2D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000000025D32B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x00000000025D3400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x00000000025D2F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x00000000004EC2D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x0000000002577620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x00000000024D15A0, 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) : {3835133} normal block at 0x00000000004E65A0, 8 bytes long.
 Data: <        > 00 00 1A 00 00 00 00 00 
{3834532} normal block at 0x00000000024D0FF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000000004E5BF0, 8 bytes long.
 Data: <P&#235;\     > 50 EB 5C 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000000004ECBD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000004D97A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000000004EE600, 16 bytes long.
 Data: <&#200;&#242;N             > C8 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004EDF20, 16 bytes long.
 Data: <&#160;&#242;N             > A0 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000004E8F20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000000004EE7E0, 16 bytes long.
 Data: <x&#242;N             > 78 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004EEA60, 16 bytes long.
 Data: <P&#242;N             > 50 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000004EE5B0, 16 bytes long.
 Data: <(&#242;N             > 28 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004EE380, 16 bytes long.
 Data: < &#242;N             > 00 F2 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000004EC420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000000004EE560, 16 bytes long.
 Data: <&#232;&#219;N             > E8 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000004E9760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000000004EE2E0, 16 bytes long.
 Data: <&#192;&#219;N             > C0 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004EE9C0, 16 bytes long.
 Data: < &#219;N             > 98 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004EE1F0, 16 bytes long.
 Data: <p&#219;N             > 70 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004EE100, 16 bytes long.
 Data: <H&#219;N             > 48 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004EE650, 16 bytes long.
 Data: < &#219;N             > 20 DB 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004EEA10, 16 bytes long.
 Data: <&#248;&#218;N             > F8 DA 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000004E90A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000000004EE060, 16 bytes long.
 Data: <&#208;&#218;N             > D0 DA 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000004EDAD0, 320 bytes long.
 Data: <`&#224;N     &#160; N     > 60 E0 4E 00 00 00 00 00 A0 90 4E 00 00 00 00 00 
{269} normal block at 0x00000000004EE830, 16 bytes long.
 Data: <&#224;&#241;N             > E0 F1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004EE510, 16 bytes long.
 Data: <&#184;&#241;N             > B8 F1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000004E9400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000000004EE470, 16 bytes long.
 Data: < &#241;N             > 90 F1 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000004E8E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000000004EE790, 16 bytes long.
 Data: <&#216;&#240;N             > D8 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004EDED0, 16 bytes long.
 Data: <&#176;&#240;N             > B0 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004EE420, 16 bytes long.
 Data: < &#240;N             > 88 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004EDE30, 16 bytes long.
 Data: <`&#240;N             > 60 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004EED30, 16 bytes long.
 Data: <8&#240;N             > 38 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004EE970, 16 bytes long.
 Data: < &#240;N             > 10 F0 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004EE4C0, 16 bytes long.
 Data: <0&#199;N             > 30 C7 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000004EC730, 40 bytes long.
 Data: <&#192;&#228;N      vW     > C0 E4 4E 00 00 00 00 00 20 76 57 02 00 00 00 00 
{255} normal block at 0x00000000004EE290, 16 bytes long.
 Data: <&#240;&#239;N             > F0 EF 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004EE8D0, 16 bytes long.
 Data: <&#200;&#239;N             > C8 EF 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000000004E8EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000000004EECE0, 16 bytes long.
 Data: <&#160;&#239;N             > A0 EF 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000004EEFA0, 992 bytes long.
 Data: <&#224;&#236;N     &#192;&#142;N     > E0 EC 4E 00 00 00 00 00 C0 8E 4E 00 00 00 00 00 
{87} normal block at 0x00000000004E97C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000000004E6190, 16 bytes long.
 Data: <@&#195;N             > 40 C3 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000000004EC340, 40 bytes long.
 Data: < aN     &#192;&#151;N     > 90 61 4E 00 00 00 00 00 C0 97 4E 00 00 00 00 00 
{64} normal block at 0x00000000004E6000, 16 bytes long.
 Data: < &#234;&#246;&#240;&#247;           > 80 EA F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004E6500, 16 bytes long.
 Data: <@&#233;&#246;&#240;&#247;           > 40 E9 F6 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004E5BA0, 16 bytes long.
 Data: <&#248;W&#243;&#240;&#247;           > F8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004E6140, 16 bytes long.
 Data: <&#216;W&#243;&#240;&#247;           > D8 57 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004E58D0, 16 bytes long.
 Data: <P &#243;&#240;&#247;           > 50 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004E5F60, 16 bytes long.
 Data: <0 &#243;&#240;&#247;           > 30 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004E5A60, 16 bytes long.
 Data: <&#224; &#243;&#240;&#247;           > E0 02 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004E60F0, 16 bytes long.
 Data: <  &#243;&#240;&#247;           > 10 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004E6460, 16 bytes long.
 Data: <p &#243;&#240;&#247;           > 70 04 F3 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000000004E5D30, 16 bytes long.
 Data: < &#192;&#241;&#240;&#247;           > 18 C0 F1 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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