Task 38582508

Name PFKFB3_A01_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0400_0
Workunit 31546815
Created 13 Dec 2025, 6:19:34 UTC
Sent 13 Dec 2025, 6:19:40 UTC
Report deadline 18 Dec 2025, 6:19:40 UTC
Received 14 Dec 2025, 8:34:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642312
Run time 7 hours 20 min 50 sec
CPU time 6 hours 44 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,204.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.13 MB
Peak swap size 8.52 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:05:17 (53544): wrapper (7.9.26016): starting
20:05:17 (53544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
20:05:20 (53544): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:05:20 (53544): 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\1\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\1\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
03:26:50 (53544): C:/Windows/system32/cmd.exe exited; CPU time 24258.765625
03:26:50 (53544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 691700871 bytes.
Dumping objects ->
{3835201} normal block at 0x00000139D313C3D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x00000139D313C590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000139D313C2F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835168} normal block at 0x00000139D3115240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x00000139D31150F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835126} normal block at 0x00000139D4EB6870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x00000139D310D2C0, 8 bytes long.
 Data: <   &#211;9   > 00 00 0B D3 39 01 00 00 
{3833965} normal block at 0x00000139D310D180, 8 bytes long.
 Data: <&#240;`&#244;&#212;9   > F0 60 F4 D4 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000139D3117270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000139D30FC1B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000139D3116140, 16 bytes long.
 Data: <&#168;i &#211;9           > A8 69 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000139D31161E0, 16 bytes long.
 Data: < i &#211;9           > 80 69 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000139D310F660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000139D3115790, 16 bytes long.
 Data: <Xi &#211;9           > 58 69 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000139D31160A0, 16 bytes long.
 Data: <0i &#211;9           > 30 69 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000139D3115A10, 16 bytes long.
 Data: < i &#211;9           > 08 69 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000139D3116410, 16 bytes long.
 Data: <&#224;h &#211;9           > E0 68 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000139D3114D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000139D3116000, 16 bytes long.
 Data: <X  &#211;9           > 58 08 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000139D310FAE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000139D3116190, 16 bytes long.
 Data: <0  &#211;9           > 30 08 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000139D3115C40, 16 bytes long.
 Data: <   &#211;9           > 08 08 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000139D3115FB0, 16 bytes long.
 Data: <&#224;  &#211;9           > E0 07 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000139D31159C0, 16 bytes long.
 Data: <&#184;  &#211;9           > B8 07 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000139D3115830, 16 bytes long.
 Data: <   &#211;9           > 90 07 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000139D3115F10, 16 bytes long.
 Data: <h  &#211;9           > 68 07 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000139D310F540, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000139D3115510, 16 bytes long.
 Data: <@  &#211;9           > 40 07 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000139D3110740, 320 bytes long.
 Data: < U &#211;9   @&#245; &#211;9   > 10 55 11 D3 39 01 00 00 40 F5 10 D3 39 01 00 00 
{278} normal block at 0x00000139D3116050, 16 bytes long.
 Data: <&#192;h &#211;9           > C0 68 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000139D3115F60, 16 bytes long.
 Data: < h &#211;9           > 98 68 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000139D310EFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000139D3115EC0, 16 bytes long.
 Data: <ph &#211;9           > 70 68 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000139D310F060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000139D3115E70, 16 bytes long.
 Data: <&#184;g &#211;9           > B8 67 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000139D3115740, 16 bytes long.
 Data: < g &#211;9           > 90 67 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000139D3115650, 16 bytes long.
 Data: <hg &#211;9           > 68 67 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000139D3115CE0, 16 bytes long.
 Data: <@g &#211;9           > 40 67 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000139D31156A0, 16 bytes long.
 Data: < g &#211;9           > 18 67 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000139D3115DD0, 16 bytes long.
 Data: <&#240;f &#211;9           > F0 66 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000139D3115D30, 16 bytes long.
 Data: <&#176;R &#211;9           > B0 52 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000139D31152B0, 40 bytes long.
 Data: <0] &#211;9   ph&#235;&#212;9   > 30 5D 11 D3 39 01 00 00 70 68 EB D4 39 01 00 00 
{264} normal block at 0x00000139D3115BF0, 16 bytes long.
 Data: <&#208;f &#211;9           > D0 66 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000139D3115C90, 16 bytes long.
 Data: <&#168;f &#211;9           > A8 66 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000139D310F600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000139D3115600, 16 bytes long.
 Data: < f &#211;9           > 80 66 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000139D3116680, 992 bytes long.
 Data: < V &#211;9    &#246; &#211;9   > 00 56 11 D3 39 01 00 00 00 F6 10 D3 39 01 00 00 
{96} normal block at 0x00000139D310FA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000139D310D630, 16 bytes long.
 Data: <`Q &#211;9           > 60 51 11 D3 39 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000139D3115160, 40 bytes long.
 Data: <0&#214; &#211;9    &#250; &#211;9   > 30 D6 10 D3 39 01 00 00 80 FA 10 D3 39 01 00 00 
{73} normal block at 0x00000139D310D8B0, 16 bytes long.
 Data: < &#234;&#170;-&#247;           > 80 EA AA 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000139D310D4F0, 16 bytes long.
 Data: <@&#233;&#170;-&#247;           > 40 E9 AA 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000139D310D9F0, 16 bytes long.
 Data: <&#248;W&#167;-&#247;           > F8 57 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000139D310DDB0, 16 bytes long.
 Data: <&#216;W&#167;-&#247;           > D8 57 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000139D310D400, 16 bytes long.
 Data: <P &#167;-&#247;           > 50 04 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000139D310DD60, 16 bytes long.
 Data: <0 &#167;-&#247;           > 30 04 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000139D310DD10, 16 bytes long.
 Data: <&#224; &#167;-&#247;           > E0 02 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000139D310D7C0, 16 bytes long.
 Data: <  &#167;-&#247;           > 10 04 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000139D310D5E0, 16 bytes long.
 Data: <p &#167;-&#247;           > 70 04 A7 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000139D310D720, 16 bytes long.
 Data: < &#192;&#165;-&#247;           > 18 C0 A5 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra