Task 38608931

Name tnks2_A05_A13_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND2814_0
Workunit 31562105
Created 14 Apr 2026, 19:36:54 UTC
Sent 14 Apr 2026, 19:36:59 UTC
Report deadline 19 Apr 2026, 19:36:59 UTC
Received 15 Apr 2026, 21:21:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 15 min 54 sec
CPU time 4 hours 15 min 9 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 587.24 MB
Peak swap size 12.78 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:00:12 (18112): wrapper (7.9.26016): starting
19:00:12 (18112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
19:00:13 (18112): Library/usr/bin/tar.exe exited; CPU time 0.046875
19:00:13 (18112): 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
23:16:02 (18112): C:/Windows/system32/cmd.exe exited; CPU time 15309.421875
23:16:02 (18112): 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: 484662635 bytes.
Dumping objects ->
{3835538} normal block at 0x00000120ABDA4960, 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 0x00000120ADBF5F60, 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 0x00000120ADBF5A20, 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 0x00000120ADBF5240, 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 0x00000120ADBF61A0, 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 0x00000120ABDA48F0, 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 0x00000120ABDFAFA0, 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 0x00000120ABD9DDB0, 8 bytes long.
 Data: <  &#212;&#171;    > 00 00 D4 AB 20 01 00 00 
{3834673} normal block at 0x00000120ABDFAB90, 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 0x00000120ABD9D7C0, 8 bytes long.
 Data: <&#160;D&#192;&#173;    > A0 44 C0 AD 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000120ABD91500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000120ABD91AB0, 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 0x00000120ABDA6000, 16 bytes long.
 Data: <&#216;d&#218;&#171;            > D8 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000120ABDA5290, 16 bytes long.
 Data: <&#176;d&#218;&#171;            > B0 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000120ABDA0CA0, 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 0x00000120ABDA6140, 16 bytes long.
 Data: < d&#218;&#171;            > 88 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000120ABDA5510, 16 bytes long.
 Data: <`d&#218;&#171;            > 60 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000120ABDA5880, 16 bytes long.
 Data: <8d&#218;&#171;            > 38 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000120ABDA5240, 16 bytes long.
 Data: < d&#218;&#171;            > 10 64 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000120ABDA4C70, 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 0x00000120ABDA52E0, 16 bytes long.
 Data: <  &#217;&#171;            > 08 06 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000120ABDA0DC0, 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 0x00000120ABDA54C0, 16 bytes long.
 Data: <&#224; &#217;&#171;            > E0 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000120ABDA5420, 16 bytes long.
 Data: <&#184; &#217;&#171;            > B8 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000120ABDA60F0, 16 bytes long.
 Data: <  &#217;&#171;            > 90 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000120ABDA5970, 16 bytes long.
 Data: <h &#217;&#171;            > 68 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000120ABDA5600, 16 bytes long.
 Data: <@ &#217;&#171;            > 40 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000120ABDA59C0, 16 bytes long.
 Data: <  &#217;&#171;            > 18 05 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000120ABDA0940, 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 0x00000120ABDA5FB0, 16 bytes long.
 Data: <&#240; &#217;&#171;            > F0 04 D9 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000120ABD904F0, 320 bytes long.
 Data: <&#176;_&#218;&#171;    @	&#218;&#171;    > B0 5F DA AB 20 01 00 00 40 09 DA AB 20 01 00 00 
{268} normal block at 0x00000120ABDA51F0, 16 bytes long.
 Data: <&#240;c&#218;&#171;            > F0 63 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000120ABDA5E70, 16 bytes long.
 Data: <&#200;c&#218;&#171;            > C8 63 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000120ABDA0FA0, 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 0x00000120ABDA5470, 16 bytes long.
 Data: <&#160;c&#218;&#171;            > A0 63 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000120ABDA10C0, 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 0x00000120ABDA5830, 16 bytes long.
 Data: <&#232;b&#218;&#171;            > E8 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000120ABDA5A10, 16 bytes long.
 Data: <&#192;b&#218;&#171;            > C0 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000120ABDA57E0, 16 bytes long.
 Data: < b&#218;&#171;            > 98 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000120ABDA5AB0, 16 bytes long.
 Data: <pb&#218;&#171;            > 70 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000120ABDA5380, 16 bytes long.
 Data: <Hb&#218;&#171;            > 48 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000120ABDA5740, 16 bytes long.
 Data: < b&#218;&#171;            > 20 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000120ABDA60A0, 16 bytes long.
 Data: < K&#218;&#171;            > 20 4B DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000120ABDA4B20, 40 bytes long.
 Data: <&#160;`&#218;&#171;    &#240;H&#218;&#171;    > A0 60 DA AB 20 01 00 00 F0 48 DA AB 20 01 00 00 
{254} normal block at 0x00000120ABDA5D30, 16 bytes long.
 Data: < b&#218;&#171;            > 00 62 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000120ABDA5330, 16 bytes long.
 Data: <&#216;a&#218;&#171;            > D8 61 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000120ABDA0AC0, 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 0x00000120ABDA5F60, 16 bytes long.
 Data: <&#176;a&#218;&#171;            > B0 61 DA AB 20 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000120ABDA61B0, 992 bytes long.
 Data: <`_&#218;&#171;    &#192; &#218;&#171;    > 60 5F DA AB 20 01 00 00 C0 0A DA AB 20 01 00 00 
{86} normal block at 0x00000120ABDA0D00, 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 0x00000120ABD9D8B0, 16 bytes long.
 Data: <0&#197;&#216;&#171;            > 30 C5 D8 AB 20 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000120ABD8C530, 40 bytes long.
 Data: <&#176;&#216;&#217;&#171;      &#218;&#171;    > B0 D8 D9 AB 20 01 00 00 00 0D DA AB 20 01 00 00 
{63} normal block at 0x00000120ABD9DA90, 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 0x00000120ABD9D4A0, 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 0x00000120ABD9D450, 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 0x00000120ABD9DC70, 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 0x00000120ABD9D770, 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 0x00000120ABD9DB80, 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 0x00000120ABD9D360, 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 0x00000120ABD9D5E0, 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 0x00000120ABD9DC20, 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 0x00000120ABD9D810, 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