Task 38609817

Name hif2a_A28_A06_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8629_1
Workunit 31562808
Created 15 Apr 2026, 3:12:06 UTC
Sent 15 Apr 2026, 3:12:08 UTC
Report deadline 20 Apr 2026, 3:12:08 UTC
Received 15 Apr 2026, 19:03:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 3 hours 18 min 5 sec
CPU time 3 hours 18 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.66 MB
Peak swap size 18.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
15:54:23 (38716): wrapper (7.9.26016): starting
15:54:23 (38716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
15:54:24 (38716): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:54:24 (38716): 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:\Boinc\005\slots\2\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:\Boinc\005\slots\2\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
19:13:47 (38716): C:/Windows/system32/cmd.exe exited; CPU time 11885.343750
19:13:47 (38716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 358989375 bytes.
Dumping objects ->
{3835280} normal block at 0x00000166CEF36E80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x00000166D0DC4250, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x00000166D0DC3D70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x00000166D0DC3D10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x00000166D0DC4A30, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x00000166CEF372E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x00000166CEF5CEC0, 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) : {3835191} normal block at 0x00000166CEF07510, 8 bytes long.
 Data: <  &#231;&#206;f   > 00 00 E7 CE 66 01 00 00 
{3834554} normal block at 0x00000166CEF5E7F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000166CEF07E70, 8 bytes long.
 Data: <p &#221;&#208;f   > 70 0E DD D0 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000166CEF0D4F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000166CEEFB470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000166CEF134F0, 16 bytes long.
 Data: < F&#241;&#206;f           > 98 46 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000166CEF134A0, 16 bytes long.
 Data: <pF&#241;&#206;f           > 70 46 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000166CEF0DE90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000166CEF13CC0, 16 bytes long.
 Data: <HF&#241;&#206;f           > 48 46 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000166CEF13400, 16 bytes long.
 Data: < F&#241;&#206;f           > 20 46 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000166CEF14300, 16 bytes long.
 Data: <&#248;E&#241;&#206;f           > F8 45 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000166CEF13A40, 16 bytes long.
 Data: <&#208;E&#241;&#206;f           > D0 45 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000166CEF0C4F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000166CEF13450, 16 bytes long.
 Data: < &#204;&#239;&#206;f           > 18 CC EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000166CEF0D710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000166CEF14170, 16 bytes long.
 Data: <&#240;&#203;&#239;&#206;f           > F0 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000166CEF13860, 16 bytes long.
 Data: <&#200;&#203;&#239;&#206;f           > C8 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166CEF13C20, 16 bytes long.
 Data: <&#160;&#203;&#239;&#206;f           > A0 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000166CEF13B30, 16 bytes long.
 Data: <x&#203;&#239;&#206;f           > 78 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166CEF13C70, 16 bytes long.
 Data: <P&#203;&#239;&#206;f           > 50 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000166CEF13900, 16 bytes long.
 Data: <(&#203;&#239;&#206;f           > 28 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000166CEF0D890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000166CEF14210, 16 bytes long.
 Data: < &#203;&#239;&#206;f           > 00 CB EF CE 66 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000166CEEFCB00, 320 bytes long.
 Data: < B&#241;&#206;f    &#216;&#240;&#206;f   > 10 42 F1 CE 66 01 00 00 90 D8 F0 CE 66 01 00 00 
{270} normal block at 0x00000166CEF13FE0, 16 bytes long.
 Data: <&#176;E&#241;&#206;f           > B0 45 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000166CEF137C0, 16 bytes long.
 Data: < E&#241;&#206;f           > 88 45 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000166CEF0DB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000166CEF13F90, 16 bytes long.
 Data: <`E&#241;&#206;f           > 60 45 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000166CEF0E250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000166CEF140D0, 16 bytes long.
 Data: <&#168;D&#241;&#206;f           > A8 44 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000166CEF136D0, 16 bytes long.
 Data: < D&#241;&#206;f           > 80 44 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166CEF13F40, 16 bytes long.
 Data: <XD&#241;&#206;f           > 58 44 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000166CEF142B0, 16 bytes long.
 Data: <0D&#241;&#206;f           > 30 44 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000166CEF14260, 16 bytes long.
 Data: < D&#241;&#206;f           > 08 44 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000166CEF14080, 16 bytes long.
 Data: <&#224;C&#241;&#206;f           > E0 43 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000166CEF13EF0, 16 bytes long.
 Data: < &#196;&#240;&#206;f           > 80 C4 F0 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000166CEF0C480, 40 bytes long.
 Data: <&#240;>&#241;&#206;f   &#224;r&#243;&#206;f   > F0 3E F1 CE 66 01 00 00 E0 72 F3 CE 66 01 00 00 
{256} normal block at 0x00000166CEF139F0, 16 bytes long.
 Data: <&#192;C&#241;&#206;f           > C0 43 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000166CEF13630, 16 bytes long.
 Data: < C&#241;&#206;f           > 98 43 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000166CEF0E4F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000166CEF13EA0, 16 bytes long.
 Data: <pC&#241;&#206;f           > 70 43 F1 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000166CEF14370, 992 bytes long.
 Data: <&#160;>&#241;&#206;f   &#240;&#228;&#240;&#206;f   > A0 3E F1 CE 66 01 00 00 F0 E4 F0 CE 66 01 00 00 
{88} normal block at 0x00000166CEF0D6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000166CEF07D30, 16 bytes long.
 Data: <&#224;&#193;&#240;&#206;f           > E0 C1 F0 CE 66 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000166CEF0C1E0, 40 bytes long.
 Data: <0}&#240;&#206;f   &#176;&#214;&#240;&#206;f   > 30 7D F0 CE 66 01 00 00 B0 D6 F0 CE 66 01 00 00 
{65} normal block at 0x00000166CEF07650, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000166CEF07F10, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000166CEF07B50, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000166CEF07C40, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000166CEF07A60, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000166CEF07A10, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000166CEF07B00, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000166CEF074C0, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000166CEF07470, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000166CEF07BF0, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra