Task 38615983

Name HIF2A_2_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND7254_0
Workunit 31568094
Created 17 Apr 2026, 18:02:44 UTC
Sent 17 Apr 2026, 18:03:18 UTC
Report deadline 22 Apr 2026, 18:03:18 UTC
Received 17 Apr 2026, 19:55:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 1 hours 51 min 44 sec
CPU time 1 hours 49 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.73 MB
Peak swap size 6.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:04:08 (46260): wrapper (7.9.26016): starting
14:04:08 (46260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
14:04:09 (46260): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:04:09 (46260): 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 'D:\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 'D:\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
15:55:19 (46260): C:/Windows/system32/cmd.exe exited; CPU time 6567.218750
15:55:19 (46260): 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: 155839707 bytes.
Dumping objects ->
{3835567} normal block at 0x000002020F2907D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002020F291640, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002020F290ED0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000002020F290AE0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002020F2916B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000002020F384700, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x000002020D80E160, 8 bytes long.
 Data: <  &#177;     > 00 00 B1 0D 02 02 00 00 
{3833969} normal block at 0x000002020D80E430, 8 bytes long.
 Data: < &#234;&#142;     > 10 EA 8E 0D 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002020D801800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002020D802810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002020D815DF0, 16 bytes long.
 Data: < o              > 98 6F 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002020D8162A0, 16 bytes long.
 Data: <po              > 70 6F 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002020D80FE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002020D815F80, 16 bytes long.
 Data: <Ho              > 48 6F 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002020D816570, 16 bytes long.
 Data: < o              > 20 6F 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002020D8167A0, 16 bytes long.
 Data: <&#248;n              > F8 6E 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002020D8167F0, 16 bytes long.
 Data: <&#208;n              > D0 6E 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002020D811BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002020D816480, 16 bytes long.
 Data: <                > 88 0B 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002020D80FE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002020D816430, 16 bytes long.
 Data: <`               > 60 0B 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002020D816B10, 16 bytes long.
 Data: <8               > 38 0B 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002020D816750, 16 bytes long.
 Data: <                > 10 0B 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002020D815DA0, 16 bytes long.
 Data: <&#232;               > E8 0A 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002020D815D50, 16 bytes long.
 Data: <&#192;               > C0 0A 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002020D816980, 16 bytes long.
 Data: <                > 98 0A 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002020D80FED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002020D816930, 16 bytes long.
 Data: <p               > 70 0A 80 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002020D800A70, 320 bytes long.
 Data: <0i      &#208;&#254;      > 30 69 81 0D 02 02 00 00 D0 FE 80 0D 02 02 00 00 
{280} normal block at 0x000002020D816250, 16 bytes long.
 Data: <&#176;n              > B0 6E 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002020D8166B0, 16 bytes long.
 Data: < n              > 88 6E 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002020D810590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002020D816BB0, 16 bytes long.
 Data: <`n              > 60 6E 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002020D80FF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002020D8163E0, 16 bytes long.
 Data: <&#168;m              > A8 6D 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002020D816660, 16 bytes long.
 Data: < m              > 80 6D 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002020D816C00, 16 bytes long.
 Data: <Xm              > 58 6D 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002020D816610, 16 bytes long.
 Data: <0m              > 30 6D 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002020D816AC0, 16 bytes long.
 Data: < m              > 08 6D 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002020D8162F0, 16 bytes long.
 Data: <&#224;l              > E0 6C 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002020D815CB0, 16 bytes long.
 Data: <                > 80 1B 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002020D811B80, 40 bytes long.
 Data: <&#176;\       G8     > B0 5C 81 0D 02 02 00 00 00 47 38 0F 02 02 00 00 
{266} normal block at 0x000002020D816B60, 16 bytes long.
 Data: <&#192;l              > C0 6C 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002020D8165C0, 16 bytes long.
 Data: < l              > 98 6C 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002020D80FDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002020D815D00, 16 bytes long.
 Data: <pl              > 70 6C 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002020D816C70, 992 bytes long.
 Data: < ]      &#176;&#253;      > 00 5D 81 0D 02 02 00 00 B0 FD 80 0D 02 02 00 00 
{98} normal block at 0x000002020D80FF30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002020D80DE90, 16 bytes long.
 Data: <0!              > 30 21 81 0D 02 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002020D812130, 40 bytes long.
 Data: < &#222;      0&#255;      > 90 DE 80 0D 02 02 00 00 30 FF 80 0D 02 02 00 00 
{75} normal block at 0x000002020D80D580, 16 bytes long.
 Data: < &#234;3\&#247;           > 80 EA 33 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002020D80DFD0, 16 bytes long.
 Data: <@&#233;3\&#247;           > 40 E9 33 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002020D80E250, 16 bytes long.
 Data: <&#248;W0\&#247;           > F8 57 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002020D80E3E0, 16 bytes long.
 Data: <&#216;W0\&#247;           > D8 57 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002020D80DEE0, 16 bytes long.
 Data: <P 0\&#247;           > 50 04 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002020D80DDA0, 16 bytes long.
 Data: <0 0\&#247;           > 30 04 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002020D80D6C0, 16 bytes long.
 Data: <&#224; 0\&#247;           > E0 02 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002020D80DC60, 16 bytes long.
 Data: <  0\&#247;           > 10 04 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002020D80D940, 16 bytes long.
 Data: <p 0\&#247;           > 70 04 30 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002020D80DDF0, 16 bytes long.
 Data: < &#192;.\&#247;           > 18 C0 2E 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra