Task 38583116

Name HIF2A_A10_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0252_0
Workunit 31547307
Created 13 Dec 2025, 19:48:12 UTC
Sent 13 Dec 2025, 19:48:17 UTC
Report deadline 18 Dec 2025, 19:48:17 UTC
Received 14 Dec 2025, 1:40:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597727
Run time 5 hours 47 min 7 sec
CPU time 5 hours 46 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,610.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.34 MB
Peak swap size 6.46 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:49:59 (29188): wrapper (7.9.26016): starting
14:49:59 (29188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
14:50:00 (29188): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:50:00 (29188): 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\0\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\0\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
20:38:27 (29188): C:/Windows/system32/cmd.exe exited; CPU time 20788.015625
20:38:27 (29188): 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: 558092553 bytes.
Dumping objects ->
{3835535} normal block at 0x0000024B0F8D03A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000024B0F8D0330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000024B0F8D02C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835502} normal block at 0x0000024B0F8D0250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000024B0F8D0870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835460} normal block at 0x0000024B115BA670, 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) : {3835447} normal block at 0x0000024B0F8CDD50, 8 bytes long.
 Data: <    K   > 00 00 88 0F 4B 02 00 00 
{3833963} normal block at 0x0000024B0F8CD990, 8 bytes long.
 Data: < Bd K   > 80 42 64 11 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024B0F8C1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B0F8C1980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024B0F8D5BB0, 16 bytes long.
 Data: <&#184;g  K           > B8 67 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B0F8D57A0, 16 bytes long.
 Data: < g  K           > 90 67 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B0F8D1590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024B0F8D54D0, 16 bytes long.
 Data: <hg  K           > 68 67 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B0F8D5FC0, 16 bytes long.
 Data: <@g  K           > 40 67 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B0F8D5570, 16 bytes long.
 Data: < g  K           > 18 67 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B0F8D5A70, 16 bytes long.
 Data: <&#240;f  K           > F0 66 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B0F8D0720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024B0F8D5C00, 16 bytes long.
 Data: <x&#180;&#139; K           > 78 B4 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B0F8D15F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024B0F8D5ED0, 16 bytes long.
 Data: <P&#180;&#139; K           > 50 B4 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B0F8D5A20, 16 bytes long.
 Data: <(&#180;&#139; K           > 28 B4 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B0F8D5E80, 16 bytes long.
 Data: < &#180;&#139; K           > 00 B4 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B0F8D5520, 16 bytes long.
 Data: <&#216;&#179;&#139; K           > D8 B3 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B0F8D61A0, 16 bytes long.
 Data: <&#176;&#179;&#139; K           > B0 B3 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B0F8D5DE0, 16 bytes long.
 Data: < &#179;&#139; K           > 88 B3 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B0F8D11D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024B0F8D58E0, 16 bytes long.
 Data: <`&#179;&#139; K           > 60 B3 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B0F8BB360, 320 bytes long.
 Data: <&#224;X  K   &#208;   K   > E0 58 8D 0F 4B 02 00 00 D0 11 8D 0F 4B 02 00 00 
{277} normal block at 0x0000024B0F8D5750, 16 bytes long.
 Data: <&#208;f  K           > D0 66 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B0F8D6150, 16 bytes long.
 Data: <&#168;f  K           > A8 66 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B0F8D1650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024B0F8D5E30, 16 bytes long.
 Data: < f  K           > 80 66 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B0F8D1950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024B0F8D56B0, 16 bytes long.
 Data: <&#200;e  K           > C8 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B0F8D5930, 16 bytes long.
 Data: <&#160;e  K           > A0 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B0F8D5610, 16 bytes long.
 Data: <xe  K           > 78 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B0F8D5660, 16 bytes long.
 Data: <Pe  K           > 50 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B0F8D5D90, 16 bytes long.
 Data: <(e  K           > 28 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B0F8D61F0, 16 bytes long.
 Data: < e  K           > 00 65 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B0F8D6060, 16 bytes long.
 Data: <    K           > 00 08 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B0F8D0800, 40 bytes long.
 Data: <``  K   p&#166;[ K   > 60 60 8D 0F 4B 02 00 00 70 A6 5B 11 4B 02 00 00 
{263} normal block at 0x0000024B0F8D6290, 16 bytes long.
 Data: <&#224;d  K           > E0 64 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B0F8D5890, 16 bytes long.
 Data: <&#184;d  K           > B8 64 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B0F8D0F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024B0F8D5700, 16 bytes long.
 Data: < d  K           > 90 64 8D 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B0F8D6490, 992 bytes long.
 Data: < W  K       K   > 00 57 8D 0F 4B 02 00 00 90 0F 8D 0F 4B 02 00 00 
{95} normal block at 0x0000024B0F8D19B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024B0F8CDF80, 16 bytes long.
 Data: <&#224;&#226;&#139; K           > E0 E2 8B 0F 4B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024B0F8BE2E0, 40 bytes long.
 Data: < &#223;&#140; K   &#176;   K   > 80 DF 8C 0F 4B 02 00 00 B0 19 8D 0F 4B 02 00 00 
{72} normal block at 0x0000024B0F8CDC10, 16 bytes long.
 Data: < &#234;>&#253;&#247;           > 80 EA 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B0F8CD8F0, 16 bytes long.
 Data: <@&#233;>&#253;&#247;           > 40 E9 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B0F8CD8A0, 16 bytes long.
 Data: <&#248;W;&#253;&#247;           > F8 57 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B0F8CD620, 16 bytes long.
 Data: <&#216;W;&#253;&#247;           > D8 57 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B0F8CD3A0, 16 bytes long.
 Data: <P ;&#253;&#247;           > 50 04 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B0F8CD580, 16 bytes long.
 Data: <0 ;&#253;&#247;           > 30 04 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B0F8CD440, 16 bytes long.
 Data: <&#224; ;&#253;&#247;           > E0 02 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B0F8CD670, 16 bytes long.
 Data: <  ;&#253;&#247;           > 10 04 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B0F8CDDF0, 16 bytes long.
 Data: <p ;&#253;&#247;           > 70 04 3B FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B0F8CDA80, 16 bytes long.
 Data: < &#192;9&#253;&#247;           > 18 C0 39 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra