Task 38584415

Name PFKFB3_A18_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9446_0
Workunit 31547981
Created 17 Dec 2025, 16:18:11 UTC
Sent 17 Dec 2025, 16:18:18 UTC
Report deadline 22 Dec 2025, 16:18:18 UTC
Received 18 Dec 2025, 18:21:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 6 hours 42 min 59 sec
CPU time 6 hours 36 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.68 MB
Peak swap size 3.97 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:36:07 (20576): wrapper (7.9.26016): starting
12:36:07 (20576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
12:36:12 (20576): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:36:12 (20576): 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 'D:\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 'D:\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
19:17:45 (20576): C:/Windows/system32/cmd.exe exited; CPU time 23776.718750
19:17:45 (20576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 390478297 bytes.
Dumping objects ->
{3835347} normal block at 0x000002519A53CEA0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x000002519A53C2D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x00000251989E4AC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x00000251989E4A50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x00000251989E49E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x000002519A587C00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002519A59D620, 100 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) : {3835258} normal block at 0x00000251989DD720, 8 bytes long.
 Data: <  &#154; Q   > 00 00 9A 98 51 02 00 00 
{3834596} normal block at 0x000002519A59C860, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000251989DD360, 8 bytes long.
 Data: <&#208;&#213;&#156; Q   > D0 D5 9C 98 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000251989D22E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000251989CF070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000251989E56D0, 16 bytes long.
 Data: <Xe&#158; Q           > 58 65 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000251989E5950, 16 bytes long.
 Data: <0e&#158; Q           > 30 65 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000251989E0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000251989E5270, 16 bytes long.
 Data: < e&#158; Q           > 08 65 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251989E5A90, 16 bytes long.
 Data: <&#224;d&#158; Q           > E0 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251989E5400, 16 bytes long.
 Data: <&#184;d&#158; Q           > B8 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000251989E55E0, 16 bytes long.
 Data: < d&#158; Q           > 90 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000251989E4D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000251989E5BD0, 16 bytes long.
 Data: <&#232;   Q           > E8 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000251989E0C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000251989E5900, 16 bytes long.
 Data: <&#192;   Q           > C0 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000251989E5E00, 16 bytes long.
 Data: <    Q           > 98 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251989E5590, 16 bytes long.
 Data: <p   Q           > 70 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251989E5DB0, 16 bytes long.
 Data: <H   Q           > 48 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000251989E53B0, 16 bytes long.
 Data: <    Q           > 20 13 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000251989E5A40, 16 bytes long.
 Data: <&#248;   Q           > F8 12 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000251989E13A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x00000251989E5450, 16 bytes long.
 Data: <&#208;   Q           > D0 12 9D 98 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000251989D12D0, 320 bytes long.
 Data: <PT&#158; Q   &#160; &#158; Q   > 50 54 9E 98 51 02 00 00 A0 13 9E 98 51 02 00 00 
{275} normal block at 0x00000251989E5AE0, 16 bytes long.
 Data: <pd&#158; Q           > 70 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000251989E6080, 16 bytes long.
 Data: <Hd&#158; Q           > 48 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000251989E14C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000251989E5F40, 16 bytes long.
 Data: < d&#158; Q           > 20 64 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000251989E12E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000251989E61C0, 16 bytes long.
 Data: <hc&#158; Q           > 68 63 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000251989E6030, 16 bytes long.
 Data: <@c&#158; Q           > 40 63 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251989E6170, 16 bytes long.
 Data: < c&#158; Q           > 18 63 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000251989E58B0, 16 bytes long.
 Data: <&#240;b&#158; Q           > F0 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000251989E5B80, 16 bytes long.
 Data: <&#200;b&#158; Q           > C8 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000251989E5680, 16 bytes long.
 Data: <&#160;b&#158; Q           > A0 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000251989E5B30, 16 bytes long.
 Data: <&#176;G&#158; Q           > B0 47 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000251989E47B0, 40 bytes long.
 Data: <0[&#158; Q    |X&#154;Q   > 30 5B 9E 98 51 02 00 00 00 7C 58 9A 51 02 00 00 
{261} normal block at 0x00000251989E5EF0, 16 bytes long.
 Data: < b&#158; Q           > 80 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000251989E5540, 16 bytes long.
 Data: <Xb&#158; Q           > 58 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000251989E0B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000251989E59F0, 16 bytes long.
 Data: <0b&#158; Q           > 30 62 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000251989E6230, 992 bytes long.
 Data: <&#240;Y&#158; Q     &#158; Q   > F0 59 9E 98 51 02 00 00 00 0B 9E 98 51 02 00 00 
{93} normal block at 0x00000251989E0F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000251989DD590, 16 bytes long.
 Data: <0K&#158; Q           > 30 4B 9E 98 51 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000251989E4B30, 40 bytes long.
 Data: < &#213;  Q     &#158; Q   > 90 D5 9D 98 51 02 00 00 80 0F 9E 98 51 02 00 00 
{70} normal block at 0x00000251989DD1D0, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000251989DD310, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000251989DDB80, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000251989DD630, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000251989DD090, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000251989DD9A0, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000251989DCFF0, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000251989DD450, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000251989DD6D0, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000251989DDC70, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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