Task 38623380

Name HIF2A_2_A03_A34_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND5283_0
Workunit 31574003
Created 21 Apr 2026, 11:30:59 UTC
Sent 21 Apr 2026, 11:31:03 UTC
Report deadline 26 Apr 2026, 11:31:03 UTC
Received 22 Apr 2026, 10:03:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 3 hours 14 min 17 sec
CPU time 3 hours 9 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 419.82 MB
Peak swap size 3.38 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:50:03 (13860): wrapper (7.9.26016): starting
08:50:03 (13860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
08:50:04 (13860): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:04 (13860): 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
12:03:29 (13860): C:/Windows/system32/cmd.exe exited; CPU time 11362.875000
12:03:29 (13860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 159496477 bytes.
Dumping objects ->
{3835298} normal block at 0x000002006CF85760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002006CF85610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002006CF856F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002006CF85290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002006CF855A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000002006EBEBB70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002006EC44680, 235 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) : {3835209} normal block at 0x000002006CF7E430, 8 bytes long.
 Data: <  &#243;l    > 00 00 F3 6C 00 02 00 00 
{3834587} normal block at 0x000002006CF850A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002006CF7D990, 8 bytes long.
 Data: < &#219;&#246;l    > 20 DB F6 6C 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002006CF71910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002006CF727E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002006CF85FC0, 16 bytes long.
 Data: < q&#248;l            > 18 71 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002006CF85F70, 16 bytes long.
 Data: <&#240;p&#248;l            > F0 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002006CF80650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002006CF85F20, 16 bytes long.
 Data: <&#200;p&#248;l            > C8 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002006CF86CE0, 16 bytes long.
 Data: <&#160;p&#248;l            > A0 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002006CF86C40, 16 bytes long.
 Data: <xp&#248;l            > 78 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002006CF86970, 16 bytes long.
 Data: <Pp&#248;l            > 50 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002006CF85840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002006CF86510, 16 bytes long.
 Data: <x-&#247;l            > 78 2D F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002006CF801D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002006CF86BF0, 16 bytes long.
 Data: <P-&#247;l            > 50 2D F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002006CF86920, 16 bytes long.
 Data: <(-&#247;l            > 28 2D F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002006CF86BA0, 16 bytes long.
 Data: < -&#247;l            > 00 2D F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002006CF85ED0, 16 bytes long.
 Data: <&#216;,&#247;l            > D8 2C F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002006CF86A10, 16 bytes long.
 Data: <&#176;,&#247;l            > B0 2C F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002006CF85E80, 16 bytes long.
 Data: < ,&#247;l            > 88 2C F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002006CF7FE10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002006CF868D0, 16 bytes long.
 Data: <`,&#247;l            > 60 2C F7 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002006CF72C60, 320 bytes long.
 Data: <&#208;h&#248;l     &#254;&#247;l    > D0 68 F8 6C 00 02 00 00 10 FE F7 6C 00 02 00 00 
{275} normal block at 0x000002006CF86830, 16 bytes long.
 Data: <0p&#248;l            > 30 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002006CF86B00, 16 bytes long.
 Data: < p&#248;l            > 08 70 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002006CF7FC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002006CF86C90, 16 bytes long.
 Data: <&#224;o&#248;l            > E0 6F F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002006CF802F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002006CF86880, 16 bytes long.
 Data: <(o&#248;l            > 28 6F F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002006CF86650, 16 bytes long.
 Data: < o&#248;l            > 00 6F F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002006CF86100, 16 bytes long.
 Data: <&#216;n&#248;l            > D8 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002006CF86470, 16 bytes long.
 Data: <&#176;n&#248;l            > B0 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002006CF86150, 16 bytes long.
 Data: < n&#248;l            > 88 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002006CF86A60, 16 bytes long.
 Data: <`n&#248;l            > 60 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002006CF85E30, 16 bytes long.
 Data: < R&#248;l            > 20 52 F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002006CF85220, 40 bytes long.
 Data: <0^&#248;l    p&#187;&#190;n    > 30 5E F8 6C 00 02 00 00 70 BB BE 6E 00 02 00 00 
{261} normal block at 0x000002006CF861A0, 16 bytes long.
 Data: <@n&#248;l            > 40 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002006CF86330, 16 bytes long.
 Data: < n&#248;l            > 18 6E F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002006CF7FED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002006CF860B0, 16 bytes long.
 Data: <&#240;m&#248;l            > F0 6D F8 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002006CF86DF0, 992 bytes long.
 Data: <&#176;`&#248;l    &#208;&#254;&#247;l    > B0 60 F8 6C 00 02 00 00 D0 FE F7 6C 00 02 00 00 
{93} normal block at 0x000002006CF805F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002006CF7E160, 16 bytes long.
 Data: <&#160;&#232;&#246;l            > A0 E8 F6 6C 00 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002006CF6E8A0, 40 bytes long.
 Data: <`&#225;&#247;l    &#240; &#248;l    > 60 E1 F7 6C 00 02 00 00 F0 05 F8 6C 00 02 00 00 
{70} normal block at 0x000002006CF7DD50, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002006CF7E1B0, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002006CF7E110, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002006CF7D710, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002006CF7DF30, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002006CF7E340, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002006CF7E020, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002006CF7D8A0, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002006CF7DEE0, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002006CF7E2A0, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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