Task 38620882

Name HIF2A_2_A27_A12_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND3050_0
Workunit 31571980
Created 19 Apr 2026, 13:11:59 UTC
Sent 19 Apr 2026, 13:11:59 UTC
Report deadline 24 Apr 2026, 13:11:59 UTC
Received 20 Apr 2026, 20:48:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 4 hours 29 min 57 sec
CPU time 4 hours 29 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 525.01 MB
Peak swap size 24.72 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:12:55 (23740): wrapper (7.9.26016): starting
20:12:55 (23740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
20:12:56 (23740): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:12:56 (23740): 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\33\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\33\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
00:33:54 (23740): C:/Windows/system32/cmd.exe exited; CPU time 16197.875000
00:33:54 (23740): 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: 272363699 bytes.
Dumping objects ->
{3835337} normal block at 0x000001FB89E355B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001FB89E358C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001FB89E362D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000001FB89E35A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001FB89E36340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001FB8BB8C1C0, 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) : {3835249} normal block at 0x000001FB89E119B0, 8 bytes long.
 Data: <  &#216;&#137;&#251;   > 00 00 D8 89 FB 01 00 00 
{3833957} normal block at 0x000001FB89E11500, 8 bytes long.
 Data: <Pc&#194;&#139;&#251;   > 50 63 C2 8B FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FB89E11B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FB89DFC040, 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 0x000001FB89E07450, 16 bytes long.
 Data: < 2&#225;&#137;&#251;           > 98 32 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB89E073B0, 16 bytes long.
 Data: <p2&#225;&#137;&#251;           > 70 32 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB89E0C320, 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 0x000001FB89E072C0, 16 bytes long.
 Data: <H2&#225;&#137;&#251;           > 48 32 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB89E06E10, 16 bytes long.
 Data: < 2&#225;&#137;&#251;           > 20 32 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB89E06D70, 16 bytes long.
 Data: <&#248;1&#225;&#137;&#251;           > F8 31 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB89E07270, 16 bytes long.
 Data: <&#208;1&#225;&#137;&#251;           > D0 31 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB89E0DD80, 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 0x000001FB89E06D20, 16 bytes long.
 Data: <(&#181;&#223;&#137;&#251;           > 28 B5 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB89E0BD20, 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 0x000001FB89E06CD0, 16 bytes long.
 Data: < &#181;&#223;&#137;&#251;           > 00 B5 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB89E06C80, 16 bytes long.
 Data: <&#216;&#180;&#223;&#137;&#251;           > D8 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB89E071D0, 16 bytes long.
 Data: <&#176;&#180;&#223;&#137;&#251;           > B0 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB89E06960, 16 bytes long.
 Data: < &#180;&#223;&#137;&#251;           > 88 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB89E11A50, 16 bytes long.
 Data: <`&#180;&#223;&#137;&#251;           > 60 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB89E11910, 16 bytes long.
 Data: <8&#180;&#223;&#137;&#251;           > 38 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB89E0BCC0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{276} normal block at 0x000001FB89E11A00, 16 bytes long.
 Data: < &#180;&#223;&#137;&#251;           > 10 B4 DF 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB89DFB410, 320 bytes long.
 Data: <  &#225;&#137;&#251;   &#192;&#188;&#224;&#137;&#251;   > 00 1A E1 89 FB 01 00 00 C0 BC E0 89 FB 01 00 00 
{274} normal block at 0x000001FB89E118C0, 16 bytes long.
 Data: <&#176;1&#225;&#137;&#251;           > B0 31 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB89E11820, 16 bytes long.
 Data: < 1&#225;&#137;&#251;           > 88 31 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB89E0BB40, 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 0x000001FB89E117D0, 16 bytes long.
 Data: <`1&#225;&#137;&#251;           > 60 31 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB89E0BC60, 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 0x000001FB89E11550, 16 bytes long.
 Data: <&#168;0&#225;&#137;&#251;           > A8 30 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB89E114B0, 16 bytes long.
 Data: < 0&#225;&#137;&#251;           > 80 30 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB89E113C0, 16 bytes long.
 Data: <X0&#225;&#137;&#251;           > 58 30 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB89E11960, 16 bytes long.
 Data: <00&#225;&#137;&#251;           > 30 30 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB89E115F0, 16 bytes long.
 Data: < 0&#225;&#137;&#251;           > 08 30 E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB89E11460, 16 bytes long.
 Data: <&#224;/&#225;&#137;&#251;           > E0 2F E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB89E11690, 16 bytes long.
 Data: < &#217;&#224;&#137;&#251;           > 20 D9 E0 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB89E0D920, 40 bytes long.
 Data: <  &#225;&#137;&#251;   &#192;&#193;&#184;&#139;&#251;   > 90 16 E1 89 FB 01 00 00 C0 C1 B8 8B FB 01 00 00 
{260} normal block at 0x000001FB89E11410, 16 bytes long.
 Data: <&#192;/&#225;&#137;&#251;           > C0 2F E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB89E11780, 16 bytes long.
 Data: < /&#225;&#137;&#251;           > 98 2F E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB89E0BF60, 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 0x000001FB89E11730, 16 bytes long.
 Data: <p/&#225;&#137;&#251;           > 70 2F E1 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FB89E12F70, 992 bytes long.
 Data: <0 &#225;&#137;&#251;   `&#191;&#224;&#137;&#251;   > 30 17 E1 89 FB 01 00 00 60 BF E0 89 FB 01 00 00 
{92} normal block at 0x000001FB89E0BBA0, 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 0x000001FB89E06B90, 16 bytes long.
 Data: <0&#220;&#224;&#137;&#251;           > 30 DC E0 89 FB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FB89E0DC30, 40 bytes long.
 Data: < k&#224;&#137;&#251;   &#160;&#187;&#224;&#137;&#251;   > 90 6B E0 89 FB 01 00 00 A0 BB E0 89 FB 01 00 00 
{69} normal block at 0x000001FB89E077C0, 16 bytes long.
 Data: < &#234;&#216;_&#246;           > 80 EA D8 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB89E06B40, 16 bytes long.
 Data: <@&#233;&#216;_&#246;           > 40 E9 D8 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB89E06EB0, 16 bytes long.
 Data: <&#248;W&#213;_&#246;           > F8 57 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB89E07770, 16 bytes long.
 Data: <&#216;W&#213;_&#246;           > D8 57 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB89E07090, 16 bytes long.
 Data: <P &#213;_&#246;           > 50 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB89E07590, 16 bytes long.
 Data: <0 &#213;_&#246;           > 30 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB89E07720, 16 bytes long.
 Data: <&#224; &#213;_&#246;           > E0 02 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB89E06A00, 16 bytes long.
 Data: <  &#213;_&#246;           > 10 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB89E07630, 16 bytes long.
 Data: <p &#213;_&#246;           > 70 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB89E06AA0, 16 bytes long.
 Data: < &#192;&#211;_&#246;           > 18 C0 D3 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra