Task 38609856

Name hif2a_A39_A21_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND9157_0
Workunit 31562847
Created 15 Apr 2026, 3:32:42 UTC
Sent 15 Apr 2026, 3:32:56 UTC
Report deadline 20 Apr 2026, 3:32:56 UTC
Received 17 Apr 2026, 15:00:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 3 hours 23 min 33 sec
CPU time 3 hours 23 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.13 MB
Peak swap size 4.96 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:37:14 (18440): wrapper (7.9.26016): starting
20:37:14 (18440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
20:37:15 (18440): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:37:15 (18440): 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
23:59:57 (18440): C:/Windows/system32/cmd.exe exited; CPU time 12213.531250
23:59:57 (18440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 167082075 bytes.
Dumping objects ->
{3835324} normal block at 0x000002CBCC4DC3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x000002CBCC4DCA40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000002CBCC484F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x000002CBCC484DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002CBCC484D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x000002CBCE32A280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002CBCC4DAED0, 140 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) : {3835235} normal block at 0x000002CBCC47D1D0, 8 bytes long.
 Data: <   &#205;&#203;   > 00 00 EB CD CB 02 00 00 
{3834639} normal block at 0x000002CBCC4DA6B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000002CBCC47D680, 8 bytes long.
 Data: <  U&#204;&#203;   > F0 E8 55 CC CB 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002CBCC470C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002CBCC4723D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002CBCC485730, 16 bytes long.
 Data: < gH&#204;&#203;           > E8 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002CBCC485640, 16 bytes long.
 Data: <&#192;gH&#204;&#203;           > C0 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002CBCC481150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002CBCC485B90, 16 bytes long.
 Data: < gH&#204;&#203;           > 98 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CBCC4863B0, 16 bytes long.
 Data: <pgH&#204;&#203;           > 70 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CBCC4860E0, 16 bytes long.
 Data: <HgH&#204;&#203;           > 48 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CBCC485AF0, 16 bytes long.
 Data: < gH&#204;&#203;           > 20 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CBCC484B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002CBCC486090, 16 bytes long.
 Data: <H G&#204;&#203;           > 48 07 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CBCC480CD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002CBCC486270, 16 bytes long.
 Data: <  G&#204;&#203;           > 20 07 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CBCC486220, 16 bytes long.
 Data: <  G&#204;&#203;           > F8 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CBCC486040, 16 bytes long.
 Data: <&#208; G&#204;&#203;           > D0 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CBCC4856E0, 16 bytes long.
 Data: <&#168; G&#204;&#203;           > A8 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CBCC485FF0, 16 bytes long.
 Data: <  G&#204;&#203;           > 80 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CBCC485F50, 16 bytes long.
 Data: <X G&#204;&#203;           > 58 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CBCC480C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002CBCC485910, 16 bytes long.
 Data: <0 G&#204;&#203;           > 30 06 47 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CBCC470630, 320 bytes long.
 Data: < YH&#204;&#203;     H&#204;&#203;   > 10 59 48 CC CB 02 00 00 10 0C 48 CC CB 02 00 00 
{276} normal block at 0x000002CBCC485550, 16 bytes long.
 Data: < gH&#204;&#203;           > 00 67 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CBCC485690, 16 bytes long.
 Data: <&#216;fH&#204;&#203;           > D8 66 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CBCC4815D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002CBCC486360, 16 bytes long.
 Data: <&#176;fH&#204;&#203;           > B0 66 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CBCC481690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002CBCC485F00, 16 bytes long.
 Data: < eH&#204;&#203;           > F8 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CBCC4861D0, 16 bytes long.
 Data: <&#208;eH&#204;&#203;           > D0 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CBCC485CD0, 16 bytes long.
 Data: <&#168;eH&#204;&#203;           > A8 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CBCC485E10, 16 bytes long.
 Data: < eH&#204;&#203;           > 80 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CBCC485500, 16 bytes long.
 Data: <XeH&#204;&#203;           > 58 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CBCC4859B0, 16 bytes long.
 Data: <0eH&#204;&#203;           > 30 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CBCC485D70, 16 bytes long.
 Data: <0NH&#204;&#203;           > 30 4E 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CBCC484E30, 40 bytes long.
 Data: <p]H&#204;&#203;    &#162;2&#206;&#203;   > 70 5D 48 CC CB 02 00 00 80 A2 32 CE CB 02 00 00 
{262} normal block at 0x000002CBCC485EB0, 16 bytes long.
 Data: < eH&#204;&#203;           > 10 65 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CBCC485E60, 16 bytes long.
 Data: < dH&#204;&#203;           > E8 64 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CBCC481570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002CBCC485780, 16 bytes long.
 Data: <&#192;dH&#204;&#203;           > C0 64 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CBCC4864C0, 992 bytes long.
 Data: < WH&#204;&#203;   p H&#204;&#203;   > 80 57 48 CC CB 02 00 00 70 15 48 CC CB 02 00 00 
{94} normal block at 0x000002CBCC4818D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002CBCC47D5E0, 16 bytes long.
 Data: <&#176; H&#204;&#203;           > B0 08 48 CC CB 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002CBCC4808B0, 40 bytes long.
 Data: < &#213;G&#204;&#203;   &#208; H&#204;&#203;   > E0 D5 47 CC CB 02 00 00 D0 18 48 CC CB 02 00 00 
{69} normal block at 0x000002CBCC47D220, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CBCC47D810, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CBCC47D860, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CBCC47D720, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CBCC47DE00, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CBCC47D450, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CBCC47D630, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CBCC47D4A0, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CBCC47DBD0, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CBCC47D590, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra