Task 38583454

Name PFKFB3_A27_A10_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND4151_0
Workunit 31547587
Created 14 Dec 2025, 5:41:02 UTC
Sent 14 Dec 2025, 5:41:04 UTC
Report deadline 19 Dec 2025, 5:41:04 UTC
Received 15 Dec 2025, 0:09:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 17 hours 58 min 35 sec
CPU time 17 hours 55 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.17 MB
Peak swap size 12.99 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:08:45 (14840): wrapper (7.9.26016): starting
22:08:45 (14840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
22:08:47 (14840): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:47 (14840): 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\18\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\18\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
16:06:14 (14840): C:/Windows/system32/cmd.exe exited; CPU time 64532.328125
16:06:14 (14840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 943473973 bytes.
Dumping objects ->
{3835322} normal block at 0x000002589EE7C6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000002589EE24CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002589EE24AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000002589EE24A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000002589EE246F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x00000258A0BE4440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000258A0BFD900, 235 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) : {3835233} normal block at 0x000002589EE1D4A0, 8 bytes long.
 Data: <  3&#159;X   > 00 00 33 9F 58 02 00 00 
{3834591} normal block at 0x00000258A0BFDBB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002589EE1D720, 8 bytes long.
 Data: <&#224;&#212;&#224;&#158;X   > E0 D4 E0 9E 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002589EE11130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002589EE11C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002589EE253E0, 16 bytes long.
 Data: < d&#226;&#158;X           > 98 64 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002589EE25D40, 16 bytes long.
 Data: <pd&#226;&#158;X           > 70 64 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002589EE210A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002589EE25A20, 16 bytes long.
 Data: <Hd&#226;&#158;X           > 48 64 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002589EE252A0, 16 bytes long.
 Data: < d&#226;&#158;X           > 20 64 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002589EE25250, 16 bytes long.
 Data: <&#248;c&#226;&#158;X           > F8 63 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002589EE25390, 16 bytes long.
 Data: <&#208;c&#226;&#158;X           > D0 63 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002589EE24840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002589EE25340, 16 bytes long.
 Data: <&#184; &#225;&#158;X           > B8 04 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002589EE20B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002589EE260B0, 16 bytes long.
 Data: <  &#225;&#158;X           > 90 04 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002589EE25AC0, 16 bytes long.
 Data: <h &#225;&#158;X           > 68 04 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002589EE25B60, 16 bytes long.
 Data: <@ &#225;&#158;X           > 40 04 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002589EE25F70, 16 bytes long.
 Data: <  &#225;&#158;X           > 18 04 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002589EE25CA0, 16 bytes long.
 Data: <&#240; &#225;&#158;X           > F0 03 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002589EE251B0, 16 bytes long.
 Data: <&#200; &#225;&#158;X           > C8 03 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002589EE21460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002589EE25200, 16 bytes long.
 Data: <&#160; &#225;&#158;X           > A0 03 E1 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002589EE103A0, 320 bytes long.
 Data: < R&#226;&#158;X   ` &#226;&#158;X   > 00 52 E2 9E 58 02 00 00 60 14 E2 9E 58 02 00 00 
{274} normal block at 0x000002589EE25FC0, 16 bytes long.
 Data: <&#176;c&#226;&#158;X           > B0 63 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002589EE25430, 16 bytes long.
 Data: < c&#226;&#158;X           > 88 63 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002589EE20BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002589EE26100, 16 bytes long.
 Data: <`c&#226;&#158;X           > 60 63 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002589EE209E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002589EE25F20, 16 bytes long.
 Data: <&#168;b&#226;&#158;X           > A8 62 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002589EE25E80, 16 bytes long.
 Data: < b&#226;&#158;X           > 80 62 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002589EE25C00, 16 bytes long.
 Data: <Xb&#226;&#158;X           > 58 62 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002589EE252F0, 16 bytes long.
 Data: <0b&#226;&#158;X           > 30 62 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002589EE25520, 16 bytes long.
 Data: < b&#226;&#158;X           > 08 62 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002589EE25930, 16 bytes long.
 Data: <&#224;a&#226;&#158;X           > E0 61 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002589EE25840, 16 bytes long.
 Data: < F&#226;&#158;X           > 10 46 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002589EE24610, 40 bytes long.
 Data: <@X&#226;&#158;X   @D&#190;&#160;X   > 40 58 E2 9E 58 02 00 00 40 44 BE A0 58 02 00 00 
{260} normal block at 0x000002589EE257F0, 16 bytes long.
 Data: <&#192;a&#226;&#158;X           > C0 61 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002589EE25570, 16 bytes long.
 Data: < a&#226;&#158;X           > 98 61 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002589EE208C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002589EE25CF0, 16 bytes long.
 Data: <pa&#226;&#158;X           > 70 61 E2 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002589EE26170, 992 bytes long.
 Data: <&#240;\&#226;&#158;X   &#192; &#226;&#158;X   > F0 5C E2 9E 58 02 00 00 C0 08 E2 9E 58 02 00 00 
{92} normal block at 0x000002589EE206E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002589EE1DCC0, 16 bytes long.
 Data: <P&#196;&#224;&#158;X           > 50 C4 E0 9E 58 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002589EE0C450, 40 bytes long.
 Data: <&#192;&#220;&#225;&#158;X   &#224; &#226;&#158;X   > C0 DC E1 9E 58 02 00 00 E0 06 E2 9E 58 02 00 00 
{69} normal block at 0x000002589EE1DB30, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002589EE1DAE0, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002589EE1D0E0, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002589EE1D5E0, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002589EE1D220, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002589EE1D680, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002589EE1D630, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002589EE1DA90, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002589EE1D540, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002589EE1D6D0, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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