Task 38583547

Name PFKFB3_A02_A12_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6943_0
Workunit 31547648
Created 14 Dec 2025, 8:21:54 UTC
Sent 14 Dec 2025, 8:22:02 UTC
Report deadline 19 Dec 2025, 8:22:02 UTC
Received 14 Dec 2025, 19:43:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 4 hours 16 min 7 sec
CPU time 4 hours 15 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 774.72 MB
Peak swap size 7.01 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:25:39 (11968): wrapper (7.9.26016): starting
07:25:39 (11968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
07:25:40 (11968): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:25:40 (11968): 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\2\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\2\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
11:41:11 (11968): C:/Windows/system32/cmd.exe exited; CPU time 15312.000000
11:41:11 (11968): 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: 350083107 bytes.
Dumping objects ->
{3835621} normal block at 0x00000234055C1650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x00000234039260C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x0000023403925F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x0000023403926600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x00000234039261A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x0000023405638650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002340564FA90, 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) : {3835532} normal block at 0x000002340391C090, 8 bytes long.
 Data: <  &#247; 4   > 00 00 F7 03 34 02 00 00 
{3834725} normal block at 0x00000234056502D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002340391BAF0, 8 bytes long.
 Data: <0Yl 4   > 30 59 6C 05 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023403910260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023403913400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023403926F80, 16 bytes long.
 Data: <&#248;y&#146; 4           > F8 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023403927610, 16 bytes long.
 Data: <&#208;y&#146; 4           > D0 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000234039208C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023403927570, 16 bytes long.
 Data: <&#168;y&#146; 4           > A8 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023403926B20, 16 bytes long.
 Data: < y&#146; 4           > 80 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023403927070, 16 bytes long.
 Data: <Xy&#146; 4           > 58 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000234039274D0, 16 bytes long.
 Data: <0y&#146; 4           > 30 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000234039262F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000234039275C0, 16 bytes long.
 Data: <&#168;(&#145; 4           > A8 28 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023403921040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023403927520, 16 bytes long.
 Data: < (&#145; 4           > 80 28 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023403927390, 16 bytes long.
 Data: <X(&#145; 4           > 58 28 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023403927340, 16 bytes long.
 Data: <0(&#145; 4           > 30 28 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023403926850, 16 bytes long.
 Data: < (&#145; 4           > 08 28 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000234039272F0, 16 bytes long.
 Data: <&#224;'&#145; 4           > E0 27 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023403926B70, 16 bytes long.
 Data: <&#184;'&#145; 4           > B8 27 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023403920C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000234039272A0, 16 bytes long.
 Data: < '&#145; 4           > 90 27 91 03 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023403912790, 320 bytes long.
 Data: <&#160;r&#146; 4     &#146; 4   > A0 72 92 03 34 02 00 00 20 0C 92 03 34 02 00 00 
{279} normal block at 0x0000023403926A30, 16 bytes long.
 Data: < y&#146; 4           > 10 79 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023403927250, 16 bytes long.
 Data: <&#232;x&#146; 4           > E8 78 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023403920F20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023403926C10, 16 bytes long.
 Data: <&#192;x&#146; 4           > C0 78 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023403920980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023403926FD0, 16 bytes long.
 Data: < x&#146; 4           > 08 78 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023403926A80, 16 bytes long.
 Data: <&#224;w&#146; 4           > E0 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023403927430, 16 bytes long.
 Data: <&#184;w&#146; 4           > B8 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023403926990, 16 bytes long.
 Data: < w&#146; 4           > 90 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023403927200, 16 bytes long.
 Data: <hw&#146; 4           > 68 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000234039269E0, 16 bytes long.
 Data: <@w&#146; 4           > 40 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023403926E40, 16 bytes long.
 Data: <0a&#146; 4           > 30 61 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023403926130, 40 bytes long.
 Data: <@n&#146; 4   P&#134;c 4   > 40 6E 92 03 34 02 00 00 50 86 63 05 34 02 00 00 
{265} normal block at 0x0000023403926D50, 16 bytes long.
 Data: < w&#146; 4           > 20 77 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023403926AD0, 16 bytes long.
 Data: <&#248;v&#146; 4           > F8 76 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234039202C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000234039271B0, 16 bytes long.
 Data: <&#208;v&#146; 4           > D0 76 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234039276D0, 992 bytes long.
 Data: <&#176;q&#146; 4   &#192; &#146; 4   > B0 71 92 03 34 02 00 00 C0 02 92 03 34 02 00 00 
{97} normal block at 0x0000023403920920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002340391B320, 16 bytes long.
 Data: < #&#146; 4           > 20 23 92 03 34 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023403922320, 40 bytes long.
 Data: < &#179;&#145; 4    	&#146; 4   > 20 B3 91 03 34 02 00 00 20 09 92 03 34 02 00 00 
{74} normal block at 0x000002340391BE10, 16 bytes long.
 Data: < &#234;&#137;|&#246;           > 80 EA 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002340391BB90, 16 bytes long.
 Data: <@&#233;&#137;|&#246;           > 40 E9 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002340391C270, 16 bytes long.
 Data: <&#248;W&#134;|&#246;           > F8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002340391BA00, 16 bytes long.
 Data: <&#216;W&#134;|&#246;           > D8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002340391C040, 16 bytes long.
 Data: <P &#134;|&#246;           > 50 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002340391B5F0, 16 bytes long.
 Data: <0 &#134;|&#246;           > 30 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002340391BC80, 16 bytes long.
 Data: <&#224; &#134;|&#246;           > E0 02 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002340391BFF0, 16 bytes long.
 Data: <  &#134;|&#246;           > 10 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002340391BB40, 16 bytes long.
 Data: <p &#134;|&#246;           > 70 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002340391C220, 16 bytes long.
 Data: < &#192;&#132;|&#246;           > 18 C0 84 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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