Task 38619658

Name hif2a_2_A17_A25_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7781_0
Workunit 31570988
Created 19 Apr 2026, 0:20:00 UTC
Sent 19 Apr 2026, 0:20:09 UTC
Report deadline 24 Apr 2026, 0:20:09 UTC
Received 19 Apr 2026, 13:59:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 24 min 34 sec
CPU time 4 hours 8 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 407.14 MB
Peak swap size 1.92 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:35:55 (15068): wrapper (7.9.26016): starting
05:35:55 (15068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
05:35:56 (15068): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:56 (15068): 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\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 'C:\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
09:58:53 (15068): C:/Windows/system32/cmd.exe exited; CPU time 14890.046875
09:58:53 (15068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 199974305 bytes.
Dumping objects ->
{3835302} normal block at 0x0000020FB88C0C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000020FB88C0EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000020FB88C0FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000020FB88C15E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000020FB88C0E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000020FB89CC0D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000020FB8A2D9C0, 102 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) : {3835213} normal block at 0x0000020FB6F47950, 8 bytes long.
 Data: <  &#238;&#182;    > 00 00 EE B6 0F 02 00 00 
{3834564} normal block at 0x0000020FB8A2DA70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000020FB6F484E0, 8 bytes long.
 Data: <  &#171;&#184;    > 80 90 AB B8 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020FB6F517D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020FB6F36050, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000020FB6F529F0, 16 bytes long.
 Data: < >&#245;&#182;            > 08 3E F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FB6F52810, 16 bytes long.
 Data: <&#224;=&#245;&#182;            > E0 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FB6F4CB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000020FB6F52AE0, 16 bytes long.
 Data: <&#184;=&#245;&#182;            > B8 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020FB6F52950, 16 bytes long.
 Data: < =&#245;&#182;            > 90 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FB6F53670, 16 bytes long.
 Data: <h=&#245;&#182;            > 68 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FB6F53080, 16 bytes long.
 Data: <@=&#245;&#182;            > 40 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020FB6F4EBA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000020FB6F535D0, 16 bytes long.
 Data: <H&#200;&#243;&#182;            > 48 C8 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FB6F4CA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000020FB6F53030, 16 bytes long.
 Data: < &#200;&#243;&#182;            > 20 C8 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FB6F529A0, 16 bytes long.
 Data: <&#248;&#199;&#243;&#182;            > F8 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FB6F528B0, 16 bytes long.
 Data: <&#208;&#199;&#243;&#182;            > D0 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020FB6F52F90, 16 bytes long.
 Data: <&#168;&#199;&#243;&#182;            > A8 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FB6F53530, 16 bytes long.
 Data: < &#199;&#243;&#182;            > 80 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FB6F53490, 16 bytes long.
 Data: <X&#199;&#243;&#182;            > 58 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FB6F4D4F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000020FB6F52CC0, 16 bytes long.
 Data: <0&#199;&#243;&#182;            > 30 C7 F3 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020FB6F3C730, 320 bytes long.
 Data: <&#192;,&#245;&#182;    &#240;&#212;&#244;&#182;    > C0 2C F5 B6 0F 02 00 00 F0 D4 F4 B6 0F 02 00 00 
{272} normal block at 0x0000020FB6F52B30, 16 bytes long.
 Data: < =&#245;&#182;            > 20 3D F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FB6F52A90, 16 bytes long.
 Data: <&#248;<&#245;&#182;            > F8 3C F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FB6F4D310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000020FB6F533F0, 16 bytes long.
 Data: <&#208;<&#245;&#182;            > D0 3C F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FB6F4C9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000020FB6F533A0, 16 bytes long.
 Data: < <&#245;&#182;            > 18 3C F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020FB6F52C70, 16 bytes long.
 Data: <&#240;;&#245;&#182;            > F0 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020FB6F53260, 16 bytes long.
 Data: <&#200;;&#245;&#182;            > C8 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FB6F52BD0, 16 bytes long.
 Data: <&#160;;&#245;&#182;            > A0 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020FB6F52B80, 16 bytes long.
 Data: <x;&#245;&#182;            > 78 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020FB6F52A40, 16 bytes long.
 Data: <P;&#245;&#182;            > 50 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020FB6F52E50, 16 bytes long.
 Data: < &#232;&#244;&#182;            > 20 E8 F4 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020FB6F4E820, 40 bytes long.
 Data: <P.&#245;&#182;    &#208;&#192;&#156;&#184;    > 50 2E F5 B6 0F 02 00 00 D0 C0 9C B8 0F 02 00 00 
{258} normal block at 0x0000020FB6F527C0, 16 bytes long.
 Data: <0;&#245;&#182;            > 30 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020FB6F53620, 16 bytes long.
 Data: < ;&#245;&#182;            > 08 3B F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020FB6F4CEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000020FB6F532B0, 16 bytes long.
 Data: <&#224;:&#245;&#182;            > E0 3A F5 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020FB6F53AE0, 992 bytes long.
 Data: <&#176;2&#245;&#182;    &#240;&#206;&#244;&#182;    > B0 32 F5 B6 0F 02 00 00 F0 CE F4 B6 0F 02 00 00 
{90} normal block at 0x0000020FB6F4D670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000020FB6F47A90, 16 bytes long.
 Data: < &#229;&#244;&#182;            > 10 E5 F4 B6 0F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020FB6F4E510, 40 bytes long.
 Data: < z&#244;&#182;    p&#214;&#244;&#182;    > 90 7A F4 B6 0F 02 00 00 70 D6 F4 B6 0F 02 00 00 
{67} normal block at 0x0000020FB6F47C20, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FB6F478B0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FB6F487B0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FB6F483F0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FB6F48260, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020FB6F47E00, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020FB6F47EF0, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020FB6F48120, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020FB6F48670, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020FB6F47BD0, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra