Task 38584460

Name PFKFB3_A39_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND0533_0
Workunit 31548021
Created 17 Dec 2025, 16:44:45 UTC
Sent 17 Dec 2025, 16:44:47 UTC
Report deadline 22 Dec 2025, 16:44:47 UTC
Received 18 Dec 2025, 6:31:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646677
Run time 13 hours 46 min 39 sec
CPU time 13 hours 53 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,847.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 773.38 MB
Peak swap size 13.13 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:45:50 (13332): wrapper (7.9.26016): starting
17:45:50 (13332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
17:45:52 (13332): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:45:52 (13332): 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\10\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\10\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
07:31:12 (13332): C:/Windows/system32/cmd.exe exited; CPU time 50013.578125
07:31:12 (13332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 667908061 bytes.
Dumping objects ->
{3835379} normal block at 0x000002D48CD40C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835368} normal block at 0x000002D48CD40D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835357} normal block at 0x000002D48CD40BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835346} normal block at 0x000002D48CD41100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x000002D48CD41090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835304} normal block at 0x000002D48CDEC3D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000002D48CE4E900, 102 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) : {3835290} normal block at 0x000002D48B0E5E70, 8 bytes long.
 Data: <   &#139;&#212;   > 00 00 06 8B D4 02 00 00 
{3834611} normal block at 0x000002D48CE4DCA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002D48B0E60A0, 8 bytes long.
 Data: <Pa&#215;&#140;&#212;   > 50 61 D7 8C D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D48B0F1F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D48B0DB1D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002D48B0F3AB0, 16 bytes long.
 Data: <x@ &#139;&#212;           > 78 40 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D48B0F3C40, 16 bytes long.
 Data: <P@ &#139;&#212;           > 50 40 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D48B0EC120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002D48B0F3790, 16 bytes long.
 Data: <(@ &#139;&#212;           > 28 40 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D48B0F2E30, 16 bytes long.
 Data: < @ &#139;&#212;           > 00 40 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D48B0F3650, 16 bytes long.
 Data: <&#216;? &#139;&#212;           > D8 3F 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D48B0F3BF0, 16 bytes long.
 Data: <&#176;? &#139;&#212;           > B0 3F 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D48B0EA7F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002D48B0F31A0, 16 bytes long.
 Data: <&#216;Q &#139;&#212;           > D8 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D48B0EC000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002D48B0F3560, 16 bytes long.
 Data: <&#176;Q &#139;&#212;           > B0 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D48B0F39C0, 16 bytes long.
 Data: < Q &#139;&#212;           > 88 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D48B0F3380, 16 bytes long.
 Data: <`Q &#139;&#212;           > 60 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D48B0F3010, 16 bytes long.
 Data: <8Q &#139;&#212;           > 38 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D48B0F2D90, 16 bytes long.
 Data: < Q &#139;&#212;           > 10 51 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D48B0F3880, 16 bytes long.
 Data: <&#232;P &#139;&#212;           > E8 50 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D48B0EC600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002D48B0F3C90, 16 bytes long.
 Data: <&#192;P &#139;&#212;           > C0 50 0D 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D48B0D50C0, 320 bytes long.
 Data: < < &#139;&#212;    &#198; &#139;&#212;   > 90 3C 0F 8B D4 02 00 00 00 C6 0E 8B D4 02 00 00 
{273} normal block at 0x000002D48B0F36F0, 16 bytes long.
 Data: < ? &#139;&#212;           > 90 3F 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D48B0F3CE0, 16 bytes long.
 Data: <h? &#139;&#212;           > 68 3F 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D48B0EBF40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002D48B0F35B0, 16 bytes long.
 Data: <@? &#139;&#212;           > 40 3F 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D48B0EC900, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002D48B0F3A10, 16 bytes long.
 Data: < > &#139;&#212;           > 88 3E 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D48B0F3BA0, 16 bytes long.
 Data: <`> &#139;&#212;           > 60 3E 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D48B0F3600, 16 bytes long.
 Data: <8> &#139;&#212;           > 38 3E 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D48B0F3970, 16 bytes long.
 Data: < > &#139;&#212;           > 10 3E 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D48B0F37E0, 16 bytes long.
 Data: <&#232;= &#139;&#212;           > E8 3D 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D48B0F2F70, 16 bytes long.
 Data: <&#192;= &#139;&#212;           > C0 3D 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D48B0F2FC0, 16 bytes long.
 Data: <p&#171; &#139;&#212;           > 70 AB 0E 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D48B0EAB70, 40 bytes long.
 Data: <&#192;/ &#139;&#212;   &#208;&#195;&#222;&#140;&#212;   > C0 2F 0F 8B D4 02 00 00 D0 C3 DE 8C D4 02 00 00 
{259} normal block at 0x000002D48B0F3740, 16 bytes long.
 Data: <&#160;= &#139;&#212;           > A0 3D 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D48B0F3A60, 16 bytes long.
 Data: <x= &#139;&#212;           > 78 3D 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D48B0EC480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002D48B0F31F0, 16 bytes long.
 Data: <P= &#139;&#212;           > 50 3D 0F 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D48B0F3D50, 992 bytes long.
 Data: <&#240;1 &#139;&#212;    &#196; &#139;&#212;   > F0 31 0F 8B D4 02 00 00 80 C4 0E 8B D4 02 00 00 
{91} normal block at 0x000002D48B0EC360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002D48B0E5790, 16 bytes long.
 Data: <0&#166; &#139;&#212;           > 30 A6 0E 8B D4 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002D48B0EA630, 40 bytes long.
 Data: < W &#139;&#212;   `&#195; &#139;&#212;   > 90 57 0E 8B D4 02 00 00 60 C3 0E 8B D4 02 00 00 
{68} normal block at 0x000002D48B0E6050, 16 bytes long.
 Data: < &#234;~&#253;&#246;           > 80 EA 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D48B0E5FB0, 16 bytes long.
 Data: <@&#233;~&#253;&#246;           > 40 E9 7E FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D48B0E5E20, 16 bytes long.
 Data: <&#248;W{&#253;&#246;           > F8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D48B0E5CE0, 16 bytes long.
 Data: <&#216;W{&#253;&#246;           > D8 57 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D48B0E5A10, 16 bytes long.
 Data: <P {&#253;&#246;           > 50 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D48B0E5740, 16 bytes long.
 Data: <0 {&#253;&#246;           > 30 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D48B0E6230, 16 bytes long.
 Data: <&#224; {&#253;&#246;           > E0 02 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D48B0E5DD0, 16 bytes long.
 Data: <  {&#253;&#246;           > 10 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D48B0E6140, 16 bytes long.
 Data: <p {&#253;&#246;           > 70 04 7B FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D48B0E55B0, 16 bytes long.
 Data: < &#192;y&#253;&#246;           > 18 C0 79 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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