Task 38616670

Name hif2a_2_A32_A13_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND7449_1
Workunit 31568451
Created 17 Apr 2026, 22:01:29 UTC
Sent 17 Apr 2026, 22:01:36 UTC
Report deadline 22 Apr 2026, 22:01:36 UTC
Received 18 Apr 2026, 3:00:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 4 hours 51 min 20 sec
CPU time 3 hours 46 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,176.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.17 MB
Peak swap size 3.51 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:11:41 (23880): wrapper (7.9.26016): starting
23:11:41 (23880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
23:11:47 (23880): Library/usr/bin/tar.exe exited; CPU time 0.109375
23:11:47 (23880): 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
04:00:25 (23880): C:/Windows/system32/cmd.exe exited; CPU time 13611.734375
04:00:25 (23880): 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: 394571783 bytes.
Dumping objects ->
{3835236} normal block at 0x0000011E0E951250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000011E0E950D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000011E0E951020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000011E0E950A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000011E0E951640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000011E0CE87BB0, 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) : {3835148} normal block at 0x0000011E0CE8F510, 8 bytes long.
 Data: <        > 00 00 1A 0D 1E 01 00 00 
{3833955} normal block at 0x0000011E0CE8F290, 8 bytes long.
 Data: <&#240;&#217;&#230;     > F0 D9 E6 0C 1E 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000011E0CE71070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000011E0CE71CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000011E0CE8F830, 16 bytes long.
 Data: <&#232;&#236;&#232;             > E8 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011E0CE8F4C0, 16 bytes long.
 Data: <&#192;&#236;&#232;             > C0 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011E0CE86710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000011E0CE8BAC0, 16 bytes long.
 Data: < &#236;&#232;             > 98 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011E0CE8BA70, 16 bytes long.
 Data: <p&#236;&#232;             > 70 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011E0CE8B750, 16 bytes long.
 Data: <H&#236;&#232;             > 48 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011E0CE8BDE0, 16 bytes long.
 Data: < &#236;&#232;             > 20 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011E0CE89370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000011E0CE8B700, 16 bytes long.
 Data: <X%&#232;             > 58 25 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011E0CE85E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000011E0CE8BA20, 16 bytes long.
 Data: <0%&#232;             > 30 25 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011E0CE8B930, 16 bytes long.
 Data: < %&#232;             > 08 25 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011E0CE8B4D0, 16 bytes long.
 Data: <&#224;$&#232;             > E0 24 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011E0CE8B6B0, 16 bytes long.
 Data: <&#184;$&#232;             > B8 24 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011E0CE8B3E0, 16 bytes long.
 Data: < $&#232;             > 90 24 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011E0CE8B9D0, 16 bytes long.
 Data: <h$&#232;             > 68 24 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011E0CE85F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000011E0CE8B660, 16 bytes long.
 Data: <@$&#232;             > 40 24 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011E0CE82440, 320 bytes long.
 Data: <`&#182;&#232;      _&#232;     > 60 B6 E8 0C 1E 01 00 00 90 5F E8 0C 1E 01 00 00 
{273} normal block at 0x0000011E0CE8B890, 16 bytes long.
 Data: < &#236;&#232;             > 00 EC E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011E0CE8B7A0, 16 bytes long.
 Data: <&#216;&#235;&#232;             > D8 EB E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011E0CE85D50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000011E0CE8B2F0, 16 bytes long.
 Data: <&#176;&#235;&#232;             > B0 EB E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011E0CE85DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000011E0CE8B520, 16 bytes long.
 Data: <&#248;&#234;&#232;             > F8 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011E0CE8B340, 16 bytes long.
 Data: <&#208;&#234;&#232;             > D0 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011E0CE8B2A0, 16 bytes long.
 Data: <&#168;&#234;&#232;             > A8 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011E0CE8B250, 16 bytes long.
 Data: < &#234;&#232;             > 80 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011E0CE8BF20, 16 bytes long.
 Data: <X&#234;&#232;             > 58 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011E0CE8B200, 16 bytes long.
 Data: <0&#234;&#232;             > 30 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011E0CE8B480, 16 bytes long.
 Data: <@ &#232;             > 40 98 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011E0CE89840, 40 bytes long.
 Data: < &#180;&#232;     &#176;{&#232;     > 80 B4 E8 0C 1E 01 00 00 B0 7B E8 0C 1E 01 00 00 
{259} normal block at 0x0000011E0CE8B0C0, 16 bytes long.
 Data: < &#234;&#232;             > 10 EA E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011E0CE8BBB0, 16 bytes long.
 Data: <&#232;&#233;&#232;             > E8 E9 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000011E0CE86530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000011E0CE8B7F0, 16 bytes long.
 Data: <&#192;&#233;&#232;             > C0 E9 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011E0CE8E9C0, 992 bytes long.
 Data: <&#240;&#183;&#232;     0e&#232;     > F0 B7 E8 0C 1E 01 00 00 30 65 E8 0C 1E 01 00 00 
{91} normal block at 0x0000011E0CE85FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000011E0CE8B5C0, 16 bytes long.
 Data: < &#150;&#232;             > 10 96 E8 0C 1E 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000011E0CE89610, 40 bytes long.
 Data: <&#192;&#181;&#232;     &#240;_&#232;     > C0 B5 E8 0C 1E 01 00 00 F0 5F E8 0C 1E 01 00 00 
{68} normal block at 0x0000011E0CE8AFD0, 16 bytes long.
 Data: < &#234;&#149;_&#246;           > 80 EA 95 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011E0CE8B1B0, 16 bytes long.
 Data: <@&#233;&#149;_&#246;           > 40 E9 95 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011E0CE8BCA0, 16 bytes long.
 Data: <&#248;W&#146;_&#246;           > F8 57 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011E0CE8B160, 16 bytes long.
 Data: <&#216;W&#146;_&#246;           > D8 57 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011E0CE8BCF0, 16 bytes long.
 Data: <P &#146;_&#246;           > 50 04 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011E0CE8B570, 16 bytes long.
 Data: <0 &#146;_&#246;           > 30 04 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011E0CE8B110, 16 bytes long.
 Data: <&#224; &#146;_&#246;           > E0 02 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011E0CE7DFE0, 16 bytes long.
 Data: <  &#146;_&#246;           > 10 04 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011E0CE7DF90, 16 bytes long.
 Data: <p &#146;_&#246;           > 70 04 92 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011E0CE7DEF0, 16 bytes long.
 Data: < &#192; _&#246;           > 18 C0 90 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra