Task 38610678

Name hif2a_A34_A04_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3636_0
Workunit 31563538
Created 15 Apr 2026, 12:05:32 UTC
Sent 15 Apr 2026, 12:05:35 UTC
Report deadline 20 Apr 2026, 12:05:35 UTC
Received 16 Apr 2026, 5:39:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 3 hours 36 min 59 sec
CPU time 3 hours 35 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.51 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:02:33 (34548): wrapper (7.9.26016): starting
04:02:33 (34548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
04:02:34 (34548): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:02:34 (34548): 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\1\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\1\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
07:38:53 (34548): C:/Windows/system32/cmd.exe exited; CPU time 12917.406250
07:38:53 (34548): 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: 411658339 bytes.
Dumping objects ->
{3835538} normal block at 0x0000015584DA4C10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000015586B05D80, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000015586B066E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x0000015586B05A20, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000015586B06140, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x0000015584DA4AC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x0000015584DFC670, 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) : {3835449} normal block at 0x0000015584D9DA00, 8 bytes long.
 Data: <  &#214;&#132;U   > 00 00 D6 84 55 01 00 00 
{3834673} normal block at 0x0000015584DFAE10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000015584D9DD20, 8 bytes long.
 Data: < F&#177;&#134;U   > 20 46 B1 86 55 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000015584D91290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015584D92060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000015584DA5890, 16 bytes long.
 Data: <&#232;d&#218;&#132;U           > E8 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015584DA5340, 16 bytes long.
 Data: <&#192;d&#218;&#132;U           > C0 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015584DA05F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000015584DA6150, 16 bytes long.
 Data: < d&#218;&#132;U           > 98 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015584DA57F0, 16 bytes long.
 Data: <pd&#218;&#132;U           > 70 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015584DA5250, 16 bytes long.
 Data: <Hd&#218;&#132;U           > 48 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015584DA5D40, 16 bytes long.
 Data: < d&#218;&#132;U           > 20 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015584DA4CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000015584DA5ED0, 16 bytes long.
 Data: <X&#179;&#216;&#132;U           > 58 B3 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015584DA1130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000015584DA52F0, 16 bytes long.
 Data: <0&#179;&#216;&#132;U           > 30 B3 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015584DA5570, 16 bytes long.
 Data: < &#179;&#216;&#132;U           > 08 B3 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015584DA59D0, 16 bytes long.
 Data: <&#224;&#178;&#216;&#132;U           > E0 B2 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015584DA5F20, 16 bytes long.
 Data: <&#184;&#178;&#216;&#132;U           > B8 B2 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015584DA5430, 16 bytes long.
 Data: < &#178;&#216;&#132;U           > 90 B2 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015584DA57A0, 16 bytes long.
 Data: <h&#178;&#216;&#132;U           > 68 B2 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015584DA09B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000015584DA52A0, 16 bytes long.
 Data: <@&#178;&#216;&#132;U           > 40 B2 D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015584D8B240, 320 bytes long.
 Data: <&#160;R&#218;&#132;U   &#176;	&#218;&#132;U   > A0 52 DA 84 55 01 00 00 B0 09 DA 84 55 01 00 00 
{268} normal block at 0x0000015584DA5200, 16 bytes long.
 Data: < d&#218;&#132;U           > 00 64 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015584DA5F70, 16 bytes long.
 Data: <&#216;c&#218;&#132;U           > D8 63 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015584DA12B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000015584DA5700, 16 bytes long.
 Data: <&#176;c&#218;&#132;U           > B0 63 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015584DA0950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000015584DA6100, 16 bytes long.
 Data: <&#248;b&#218;&#132;U           > F8 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015584DA5520, 16 bytes long.
 Data: <&#208;b&#218;&#132;U           > D0 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015584DA5930, 16 bytes long.
 Data: <&#168;b&#218;&#132;U           > A8 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015584DA5750, 16 bytes long.
 Data: < b&#218;&#132;U           > 80 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015584DA5E80, 16 bytes long.
 Data: <Xb&#218;&#132;U           > 58 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015584DA60B0, 16 bytes long.
 Data: <0b&#218;&#132;U           > 30 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015584DA5390, 16 bytes long.
 Data: < H&#218;&#132;U           > 20 48 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015584DA4820, 40 bytes long.
 Data: < S&#218;&#132;U   &#192;J&#218;&#132;U   > 90 53 DA 84 55 01 00 00 C0 4A DA 84 55 01 00 00 
{254} normal block at 0x0000015584DA6060, 16 bytes long.
 Data: < b&#218;&#132;U           > 10 62 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015584DA5660, 16 bytes long.
 Data: <&#232;a&#218;&#132;U           > E8 61 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015584DA0710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000015584DA5480, 16 bytes long.
 Data: <&#192;a&#218;&#132;U           > C0 61 DA 84 55 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000015584DA61C0, 992 bytes long.
 Data: < T&#218;&#132;U     &#218;&#132;U   > 80 54 DA 84 55 01 00 00 10 07 DA 84 55 01 00 00 
{86} normal block at 0x0000015584DA07D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000015584D9DBE0, 16 bytes long.
 Data: <p&#223;&#216;&#132;U           > 70 DF D8 84 55 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000015584D8DF70, 40 bytes long.
 Data: <&#224;&#219;&#217;&#132;U   &#208; &#218;&#132;U   > E0 DB D9 84 55 01 00 00 D0 07 DA 84 55 01 00 00 
{63} normal block at 0x0000015584D9D960, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015584D9D2D0, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015584D9D730, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015584D9D870, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015584D9D050, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015584D9D910, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015584D9DE10, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000015584D9D000, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000015584D9CFB0, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000015584D9D8C0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra