Task 38622135

Name HIF2A_2_A28_A22_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4573_0
Workunit 31572940
Created 20 Apr 2026, 14:16:40 UTC
Sent 20 Apr 2026, 14:16:40 UTC
Report deadline 25 Apr 2026, 14:16:40 UTC
Received 20 Apr 2026, 21:05:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 3 hours 29 min
CPU time 3 hours 29 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.38 MB
Peak swap size 14.02 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:48:37 (13164): wrapper (7.9.26016): starting
20:48:37 (13164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
20:48:39 (13164): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:48:39 (13164): 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\32\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\32\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
00:05:18 (13164): C:/Windows/system32/cmd.exe exited; CPU time 12540.093750
00:05:18 (13164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 171145805 bytes.
Dumping objects ->
{3835297} normal block at 0x0000021354561360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000021354561590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000213545613D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000213545612F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000021354561280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000002135460C150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002135460AE50, 180 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) : {3835208} normal block at 0x00000213527B09C0, 8 bytes long.
 Data: <  wR    > 00 00 77 52 13 02 00 00 
{3834567} normal block at 0x000002135460B5D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000213527B0C90, 8 bytes long.
 Data: <P&#235; R    > 50 EB 88 52 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000213527B0E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002135279B6A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000213527A6310, 16 bytes long.
 Data: < ${R            > 88 24 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000213527A5F50, 16 bytes long.
 Data: <`${R            > 60 24 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000213527ACD00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000213527A6180, 16 bytes long.
 Data: <8${R            > 38 24 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000213527A60E0, 16 bytes long.
 Data: < ${R            > 10 24 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000213527A6090, 16 bytes long.
 Data: <&#232;#{R            > E8 23 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000213527A5E60, 16 bytes long.
 Data: <&#192;#{R            > C0 23 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000213527AA9C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000213527A5E10, 16 bytes long.
 Data: < &#171;yR            > 88 AB 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000213527AD0C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000213527A5BE0, 16 bytes long.
 Data: <`&#171;yR            > 60 AB 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000213527A6040, 16 bytes long.
 Data: <8&#171;yR            > 38 AB 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000213527A6B30, 16 bytes long.
 Data: < &#171;yR            > 10 AB 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000213527A5F00, 16 bytes long.
 Data: <&#232;&#170;yR            > E8 AA 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000213527B08D0, 16 bytes long.
 Data: <&#192;&#170;yR            > C0 AA 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000213527B0830, 16 bytes long.
 Data: < &#170;yR            > 98 AA 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000213527AD000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000213527B0790, 16 bytes long.
 Data: <p&#170;yR            > 70 AA 79 52 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002135279AA70, 320 bytes long.
 Data: <&#144; {R     &#208;zR    > 90 07 7B 52 13 02 00 00 00 D0 7A 52 13 02 00 00 
{267} normal block at 0x00000213527B0B00, 16 bytes long.
 Data: <&#160;#{R            > A0 23 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000213527B0740, 16 bytes long.
 Data: <x#{R            > 78 23 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000213527AD600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000213527B0AB0, 16 bytes long.
 Data: <P#{R            > 50 23 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000213527AD240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000213527B0A60, 16 bytes long.
 Data: < "{R            > 98 22 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000213527B06F0, 16 bytes long.
 Data: <p"{R            > 70 22 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000213527B0BA0, 16 bytes long.
 Data: <H"{R            > 48 22 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000213527B0970, 16 bytes long.
 Data: < "{R            > 20 22 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000213527B06A0, 16 bytes long.
 Data: <&#248;!{R            > F8 21 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000213527B0C40, 16 bytes long.
 Data: <&#208;!{R            > D0 21 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000213527B0BF0, 16 bytes long.
 Data: <P&#169;zR            > 50 A9 7A 52 13 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000213527AA950, 40 bytes long.
 Data: <&#240; {R    P&#193;`T    > F0 0B 7B 52 13 02 00 00 50 C1 60 54 13 02 00 00 
{253} normal block at 0x00000213527B0560, 16 bytes long.
 Data: <&#176;!{R            > B0 21 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000213527B07E0, 16 bytes long.
 Data: < !{R            > 88 21 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000213527AD780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000213527B0880, 16 bytes long.
 Data: <`!{R            > 60 21 7B 52 13 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000213527B2160, 992 bytes long.
 Data: <&#128; {R    &#128;&#215;zR    > 80 08 7B 52 13 02 00 00 80 D7 7A 52 13 02 00 00 
{85} normal block at 0x00000213527AD6C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000213527A64A0, 16 bytes long.
 Data: <&#224;&#168;zR            > E0 A8 7A 52 13 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000213527AA8E0, 40 bytes long.
 Data: <&#160;dzR    &#192;&#214;zR    > A0 64 7A 52 13 02 00 00 C0 D6 7A 52 13 02 00 00 
{62} normal block at 0x00000213527A6590, 16 bytes long.
 Data: <&#128;&#234;w&#128;&#246;           > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000213527A5FF0, 16 bytes long.
 Data: <@&#233;w&#128;&#246;           > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000213527A5DC0, 16 bytes long.
 Data: <&#248;Wt&#128;&#246;           > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000213527A67C0, 16 bytes long.
 Data: <&#216;Wt&#128;&#246;           > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000213527A63B0, 16 bytes long.
 Data: <P t&#128;&#246;           > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000213527A6630, 16 bytes long.
 Data: <0 t&#128;&#246;           > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000213527A5D70, 16 bytes long.
 Data: <&#224; t&#128;&#246;           > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000213527A6400, 16 bytes long.
 Data: <  t&#128;&#246;           > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000213527A5D20, 16 bytes long.
 Data: <p t&#128;&#246;           > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000213527A5CD0, 16 bytes long.
 Data: < &#192;r&#128;&#246;           > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra