Task 38617492

Name hif2a_2_A39_A13_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND7383_0
Workunit 31569140
Created 18 Apr 2026, 4:47:39 UTC
Sent 18 Apr 2026, 4:47:44 UTC
Report deadline 23 Apr 2026, 4:47:44 UTC
Received 18 Apr 2026, 21:02:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 2 hours 55 min 18 sec
CPU time 2 hours 54 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.11 MB
Peak swap size 12.79 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:40:26 (24732): wrapper (7.9.26016): starting
19:40:26 (24732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
19:40:27 (24732): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:40:27 (24732): 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\004\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\004\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
23:01:58 (24732): C:/Windows/system32/cmd.exe exited; CPU time 10466.406250
23:01:58 (24732): 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: 386408419 bytes.
Dumping objects ->
{3835245} normal block at 0x000001BBB2F257A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001BBB4CE5BB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001BBB4CE4C50, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001BBB4CE5AF0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001BBB4CE5610, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001BBB2F256C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001BBB2F7D430, 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) : {3835156} normal block at 0x000001BBB2F1C6F0, 8 bytes long.
 Data: <  1&#179;&#187;   > 00 00 31 B3 BB 01 00 00 
{3834543} normal block at 0x000001BBB2F7C250, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001BBB2F1C6A0, 8 bytes long.
 Data: < &#132;&#206;&#180;&#187;   > 80 84 CE B4 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001BBB2F11790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BBB2F0C4D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001BBB2F243D0, 16 bytes long.
 Data: <(T&#242;&#178;&#187;           > 28 54 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BBB2F24BF0, 16 bytes long.
 Data: < T&#242;&#178;&#187;           > 00 54 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BBB2F20060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001BBB2F24880, 16 bytes long.
 Data: <&#216;S&#242;&#178;&#187;           > D8 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBB2F24A60, 16 bytes long.
 Data: <&#176;S&#242;&#178;&#187;           > B0 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBB2F242E0, 16 bytes long.
 Data: < S&#242;&#178;&#187;           > 88 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBB2F24290, 16 bytes long.
 Data: <`S&#242;&#178;&#187;           > 60 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBB2F25730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001BBB2F248D0, 16 bytes long.
 Data: <X &#241;&#178;&#187;           > 58 0C F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBB2F20000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001BBB2F24330, 16 bytes long.
 Data: <0 &#241;&#178;&#187;           > 30 0C F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBB2F24AB0, 16 bytes long.
 Data: <  &#241;&#178;&#187;           > 08 0C F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBB2F241F0, 16 bytes long.
 Data: <&#224; &#241;&#178;&#187;           > E0 0B F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BBB2F246F0, 16 bytes long.
 Data: <&#184; &#241;&#178;&#187;           > B8 0B F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BBB2F23D90, 16 bytes long.
 Data: <  &#241;&#178;&#187;           > 90 0B F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BBB2F24560, 16 bytes long.
 Data: <h &#241;&#178;&#187;           > 68 0B F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBB2F20600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001BBB2F244C0, 16 bytes long.
 Data: <@ &#241;&#178;&#187;           > 40 0B F1 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBB2F10B40, 320 bytes long.
 Data: <&#192;D&#242;&#178;&#187;     &#242;&#178;&#187;   > C0 44 F2 B2 BB 01 00 00 00 06 F2 B2 BB 01 00 00 
{266} normal block at 0x000001BBB2F24A10, 16 bytes long.
 Data: <@S&#242;&#178;&#187;           > 40 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBB2F246A0, 16 bytes long.
 Data: < S&#242;&#178;&#187;           > 18 53 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBB2F1FEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001BBB2F23E80, 16 bytes long.
 Data: <&#240;R&#242;&#178;&#187;           > F0 52 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBB2F205A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001BBB2F24240, 16 bytes long.
 Data: <8R&#242;&#178;&#187;           > 38 52 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BBB2F23D40, 16 bytes long.
 Data: < R&#242;&#178;&#187;           > 10 52 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBB2F24830, 16 bytes long.
 Data: <&#232;Q&#242;&#178;&#187;           > E8 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBB2F23F70, 16 bytes long.
 Data: <&#192;Q&#242;&#178;&#187;           > C0 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BBB2F240B0, 16 bytes long.
 Data: < Q&#242;&#178;&#187;           > 98 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BBB2F24920, 16 bytes long.
 Data: <pQ&#242;&#178;&#187;           > 70 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BBB2F24150, 16 bytes long.
 Data: <@&#244;&#240;&#178;&#187;           > 40 F4 F0 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BBB2F0F440, 40 bytes long.
 Data: <PA&#242;&#178;&#187;   &#192;V&#242;&#178;&#187;   > 50 41 F2 B2 BB 01 00 00 C0 56 F2 B2 BB 01 00 00 
{252} normal block at 0x000001BBB2F24BA0, 16 bytes long.
 Data: <PQ&#242;&#178;&#187;           > 50 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001BBB2F249C0, 16 bytes long.
 Data: <(Q&#242;&#178;&#187;           > 28 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BBB2F1FFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001BBB2F24510, 16 bytes long.
 Data: < Q&#242;&#178;&#187;           > 00 51 F2 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001BBB2F25100, 992 bytes long.
 Data: < E&#242;&#178;&#187;   &#160;&#255;&#241;&#178;&#187;   > 10 45 F2 B2 BB 01 00 00 A0 FF F1 B2 BB 01 00 00 
{84} normal block at 0x000001BBB2F20480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001BBB2F1D0F0, 16 bytes long.
 Data: < &#253;&#240;&#178;&#187;           > 90 FD F0 B2 BB 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BBB2F0FD90, 40 bytes long.
 Data: <&#240;&#208;&#241;&#178;&#187;     &#242;&#178;&#187;   > F0 D0 F1 B2 BB 01 00 00 80 04 F2 B2 BB 01 00 00 
{61} normal block at 0x000001BBB2F1CE70, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BBB2F1CF60, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BBB2F1C8D0, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BBB2F1C9C0, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BBB2F1D320, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BBB2F1C470, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BBB2F1D0A0, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BBB2F1C880, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001BBB2F1C970, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001BBB2F1CBA0, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra