Task 38582640

Name HIF2A_A02_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4413_0
Workunit 31546922
Created 13 Dec 2025, 8:47:52 UTC
Sent 13 Dec 2025, 8:47:56 UTC
Report deadline 18 Dec 2025, 8:47:56 UTC
Received 13 Dec 2025, 16:53:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 8 hours 3 min 51 sec
CPU time 7 hours 10 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.16 MB
Peak swap size 4.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:51:52 (8240): wrapper (7.9.26016): starting
00:51:52 (8240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11_equil.pdb
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11_mdlambda.pdb
QB_A02_A11_min.pdb
QB_A02_A11_npt.pdb
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
QB_A02_A11_therm.pdb
run.bat
run.sh
00:51:54 (8240): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:51:54 (8240): 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\12\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\12\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
08:52:46 (8240): C:/Windows/system32/cmd.exe exited; CPU time 25859.859375
08:52:46 (8240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 438545709 bytes.
Dumping objects ->
{3835228} normal block at 0x000001C2DEF1D680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001C2DD3E5160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001C2DD3E5010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001C2DD3E5080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001C2DD3E5400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001C2DEF66130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001C2DD44ADA0, 141 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) : {3835139} normal block at 0x000001C2DD3DDAC0, 8 bytes long.
 Data: <  q&#221;&#194;   > 00 00 71 DD C2 01 00 00 
{3834539} normal block at 0x000001C2DD44A990, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001C2DD3DD430, 8 bytes long.
 Data: <&#208;&#215;<&#221;&#194;   > D0 D7 3C DD C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C2DD3D0A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C2DD3D1D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001C2DD3E6310, 16 bytes long.
 Data: <&#248;k>&#221;&#194;           > F8 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C2DD3E5A00, 16 bytes long.
 Data: <&#208;k>&#221;&#194;           > D0 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C2DD3E16E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001C2DD3E6680, 16 bytes long.
 Data: <&#168;k>&#221;&#194;           > A8 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C2DD3E67C0, 16 bytes long.
 Data: < k>&#221;&#194;           > 80 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C2DD3E6860, 16 bytes long.
 Data: <Xk>&#221;&#194;           > 58 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2DD3E62C0, 16 bytes long.
 Data: <0k>&#221;&#194;           > 30 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C2DD3E5240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001C2DD3E6630, 16 bytes long.
 Data: <(&#243;<&#221;&#194;           > 28 F3 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2DD3E1560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001C2DD3E6180, 16 bytes long.
 Data: < &#243;<&#221;&#194;           > 00 F3 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C2DD3E6720, 16 bytes long.
 Data: <&#216;&#242;<&#221;&#194;           > D8 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2DD3E64A0, 16 bytes long.
 Data: <&#176;&#242;<&#221;&#194;           > B0 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C2DD3E59B0, 16 bytes long.
 Data: < &#242;<&#221;&#194;           > 88 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C2DD3E6540, 16 bytes long.
 Data: <`&#242;<&#221;&#194;           > 60 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2DD3E5AA0, 16 bytes long.
 Data: <8&#242;<&#221;&#194;           > 38 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C2DD3E1140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001C2DD3E5C30, 16 bytes long.
 Data: < &#242;<&#221;&#194;           > 10 F2 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2DD3CF210, 320 bytes long.
 Data: <0\>&#221;&#194;   @ >&#221;&#194;   > 30 5C 3E DD C2 01 00 00 40 11 3E DD C2 01 00 00 
{274} normal block at 0x000001C2DD3E60E0, 16 bytes long.
 Data: < k>&#221;&#194;           > 10 6B 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2DD3E5A50, 16 bytes long.
 Data: <&#232;j>&#221;&#194;           > E8 6A 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C2DD3E1500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001C2DD3E5910, 16 bytes long.
 Data: <&#192;j>&#221;&#194;           > C0 6A 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2DD3E19E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001C2DD3E5960, 16 bytes long.
 Data: < j>&#221;&#194;           > 08 6A 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2DD3E6810, 16 bytes long.
 Data: <&#224;i>&#221;&#194;           > E0 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2DD3E65E0, 16 bytes long.
 Data: <&#184;i>&#221;&#194;           > B8 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C2DD3E5F00, 16 bytes long.
 Data: < i>&#221;&#194;           > 90 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2DD3E66D0, 16 bytes long.
 Data: <hi>&#221;&#194;           > 68 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2DD3E5EB0, 16 bytes long.
 Data: <@i>&#221;&#194;           > 40 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2DD3E6090, 16 bytes long.
 Data: < M>&#221;&#194;           > 00 4D 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C2DD3E4D00, 40 bytes long.
 Data: < `>&#221;&#194;   0a&#246;&#222;&#194;   > 90 60 3E DD C2 01 00 00 30 61 F6 DE C2 01 00 00 
{260} normal block at 0x000001C2DD3E6400, 16 bytes long.
 Data: < i>&#221;&#194;           > 20 69 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C2DD3E6770, 16 bytes long.
 Data: <&#248;h>&#221;&#194;           > F8 68 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C2DD3E1620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001C2DD3E5C80, 16 bytes long.
 Data: <&#208;h>&#221;&#194;           > D0 68 3E DD C2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C2DD3E68D0, 992 bytes long.
 Data: < \>&#221;&#194;     >&#221;&#194;   > 80 5C 3E DD C2 01 00 00 20 16 3E DD C2 01 00 00 
{92} normal block at 0x000001C2DD3E10E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001C2DD3DD610, 16 bytes long.
 Data: <`&#228;<&#221;&#194;           > 60 E4 3C DD C2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C2DD3CE460, 40 bytes long.
 Data: < &#214;=&#221;&#194;   &#224; >&#221;&#194;   > 10 D6 3D DD C2 01 00 00 E0 10 3E DD C2 01 00 00 
{69} normal block at 0x000001C2DD3DD520, 16 bytes long.
 Data: < &#234; &#187;&#247;           > 80 EA 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C2DD3DDD90, 16 bytes long.
 Data: <@&#233; &#187;&#247;           > 40 E9 81 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C2DD3DDE30, 16 bytes long.
 Data: <&#248;W~&#187;&#247;           > F8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C2DD3DDCF0, 16 bytes long.
 Data: <&#216;W~&#187;&#247;           > D8 57 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C2DD3DDC50, 16 bytes long.
 Data: <P ~&#187;&#247;           > 50 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C2DD3DD7A0, 16 bytes long.
 Data: <0 ~&#187;&#247;           > 30 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C2DD3DDA70, 16 bytes long.
 Data: <&#224; ~&#187;&#247;           > E0 02 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C2DD3DD9D0, 16 bytes long.
 Data: <  ~&#187;&#247;           > 10 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C2DD3DD660, 16 bytes long.
 Data: <p ~&#187;&#247;           > 70 04 7E BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C2DD3DD2A0, 16 bytes long.
 Data: < &#192;|&#187;&#247;           > 18 C0 7C BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra