Task 38581342

Name HIF2A_A12_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1131_0
Workunit 31545867
Created 12 Dec 2025, 10:45:13 UTC
Sent 12 Dec 2025, 10:48:57 UTC
Report deadline 17 Dec 2025, 10:48:57 UTC
Received 13 Dec 2025, 3:44:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 6 hours 54 min 50 sec
CPU time 5 hours 4 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 423.07 MB
Peak swap size 1.92 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
15:49:52 (5460): wrapper (7.9.26016): starting
15:49:52 (5460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
15:49:53 (5460): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:49:53 (5460): 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
22:43:17 (5460): C:/Windows/system32/cmd.exe exited; CPU time 18259.875000
22:43:17 (5460): 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: 293120097 bytes.
Dumping objects ->
{3835308} normal block at 0x0000021D8BBA0FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000021D8BBA0E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000021D8BBA0F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x0000021D8BBA0D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000021D8BBA1110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x0000021D8BC94760, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000021D8BCAE680, 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) : {3835219} normal block at 0x0000021D8A22A490, 8 bytes long.
 Data: <   &#138;    > 00 00 1E 8A 1D 02 00 00 
{3834567} normal block at 0x0000021D8BCAE5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000021D8A22A080, 8 bytes long.
 Data: <&#192;&#215;0&#138;    > C0 D7 30 8A 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021D8A233670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D8A21B200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000021D8A234ED0, 16 bytes long.
 Data: <hW#&#138;            > 68 57 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D8A234B60, 16 bytes long.
 Data: <@W#&#138;            > 40 57 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D8A22ED50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000021D8A234E30, 16 bytes long.
 Data: < W#&#138;            > 18 57 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D8A234B10, 16 bytes long.
 Data: <&#240;V#&#138;            > F0 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D8A2352E0, 16 bytes long.
 Data: <&#200;V#&#138;            > C8 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D8A234AC0, 16 bytes long.
 Data: <&#160;V#&#138;            > A0 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D8A230A00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000021D8A234D90, 16 bytes long.
 Data: <ha!&#138;            > 68 61 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D8A22EAB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000021D8A234A70, 16 bytes long.
 Data: <@a!&#138;            > 40 61 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D8A2349D0, 16 bytes long.
 Data: < a!&#138;            > 18 61 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D8A234930, 16 bytes long.
 Data: <&#240;`!&#138;            > F0 60 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D8A234CF0, 16 bytes long.
 Data: <&#200;`!&#138;            > C8 60 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D8A2348E0, 16 bytes long.
 Data: <&#160;`!&#138;            > A0 60 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D8A235240, 16 bytes long.
 Data: <x`!&#138;            > 78 60 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D8A22ECF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000021D8A234610, 16 bytes long.
 Data: <P`!&#138;            > 50 60 21 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D8A216050, 320 bytes long.
 Data: < F#&#138;    &#240;&#236;"&#138;    > 10 46 23 8A 1D 02 00 00 F0 EC 22 8A 1D 02 00 00 
{272} normal block at 0x0000021D8A234840, 16 bytes long.
 Data: < V#&#138;            > 80 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D8A235380, 16 bytes long.
 Data: <XV#&#138;            > 58 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D8A22E930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000021D8A234CA0, 16 bytes long.
 Data: <0V#&#138;            > 30 56 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D8A22F050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000021D8A2347A0, 16 bytes long.
 Data: <xU#&#138;            > 78 55 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D8A2345C0, 16 bytes long.
 Data: <PU#&#138;            > 50 55 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D8A234570, 16 bytes long.
 Data: <(U#&#138;            > 28 55 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D8A234E80, 16 bytes long.
 Data: < U#&#138;            > 00 55 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021D8A234660, 16 bytes long.
 Data: <&#216;T#&#138;            > D8 54 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D8A234520, 16 bytes long.
 Data: <&#176;T#&#138;            > B0 54 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D8A2344D0, 16 bytes long.
 Data: <&#192; #&#138;            > C0 0B 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D8A230BC0, 40 bytes long.
 Data: <&#208;D#&#138;    `G&#201;&#139;    > D0 44 23 8A 1D 02 00 00 60 47 C9 8B 1D 02 00 00 
{258} normal block at 0x0000021D8A234750, 16 bytes long.
 Data: < T#&#138;            > 90 54 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021D8A234BB0, 16 bytes long.
 Data: <hT#&#138;            > 68 54 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021D8A22F770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000021D8A2346B0, 16 bytes long.
 Data: <@T#&#138;            > 40 54 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021D8A235440, 992 bytes long.
 Data: <&#176;F#&#138;    p&#247;"&#138;    > B0 46 23 8A 1D 02 00 00 70 F7 22 8A 1D 02 00 00 
{90} normal block at 0x0000021D8A22F1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000021D8A229C20, 16 bytes long.
 Data: <0 #&#138;            > 30 0C 23 8A 1D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000021D8A230C30, 40 bytes long.
 Data: < &#156;"&#138;    &#208;&#241;"&#138;    > 20 9C 22 8A 1D 02 00 00 D0 F1 22 8A 1D 02 00 00 
{67} normal block at 0x0000021D8A229900, 16 bytes long.
 Data: < &#234;&#242;&#164;&#247;           > 80 EA F2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D8A229E00, 16 bytes long.
 Data: <@&#233;&#242;&#164;&#247;           > 40 E9 F2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D8A229B30, 16 bytes long.
 Data: <&#248;W&#239;&#164;&#247;           > F8 57 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D8A229DB0, 16 bytes long.
 Data: <&#216;W&#239;&#164;&#247;           > D8 57 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D8A22A3F0, 16 bytes long.
 Data: <P &#239;&#164;&#247;           > 50 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D8A22A350, 16 bytes long.
 Data: <0 &#239;&#164;&#247;           > 30 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D8A22A300, 16 bytes long.
 Data: <&#224; &#239;&#164;&#247;           > E0 02 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D8A22A030, 16 bytes long.
 Data: <  &#239;&#164;&#247;           > 10 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021D8A229C70, 16 bytes long.
 Data: <p &#239;&#164;&#247;           > 70 04 EF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021D8A229EF0, 16 bytes long.
 Data: < &#192;&#237;&#164;&#247;           > 18 C0 ED A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra