Task 38627253

Name cdk8_A11_A26_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4534_0
Workunit 31577256
Created 24 Apr 2026, 11:38:18 UTC
Sent 24 Apr 2026, 12:03:09 UTC
Report deadline 29 Apr 2026, 12:03:09 UTC
Received 25 Apr 2026, 15:01:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 9 hours 39 min 19 sec
CPU time 9 hours 39 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 935.91 MB
Peak swap size 13.26 GB
Peak disk usage 3.19 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:12:31 (10824): wrapper (7.9.26016): starting
14:12:31 (10824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A26_0.pdb
QB_A11_A26_0.xml
QB_A11_A26.inpcrd
QB_A11_A26_input.yaml
QB_A11_A26.pdb
QB_A11_A26.prmtop
QB_A11_A26_sys.xml
run.bat
run.sh
14:12:33 (10824): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:12:33 (10824): 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\8\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\8\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835179} normal block at 0x000002C368E77AB0, 8 bytes long.
 Data: <   j    > 00 00 99 6A C3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000002C36AC01D10, 1080 bytes long.
 Data: < R              > 9C 52 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002C368E822D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:33:44 (17584): wrapper (7.9.26016): starting
07:33:44 (17584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\8\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:00:50 (17584): C:/Windows/system32/cmd.exe exited; CPU time 34759.937500
17:00:50 (17584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 434241258 bytes.
Dumping objects ->
{1620} normal block at 0x0000028FC28BB810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1609} normal block at 0x0000028FC28BB8F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1598} normal block at 0x0000028FC28BBB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1587} normal block at 0x0000028FC28BBA40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x0000028FC28BB6C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1545} normal block at 0x0000028FC28A6280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x0000028FC28AAE00, 102 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) : {1531} normal block at 0x0000028FC28C3F10, 8 bytes long.
 Data: <        > 00 00 83 C2 8F 02 00 00 
{907} normal block at 0x0000028FC28BC740, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x0000028FC28C3EC0, 8 bytes long.
 Data: <0F      > 30 46 8C C2 8F 02 00 00 
{290} normal block at 0x0000028FC28A61F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000028FC28C4190, 16 bytes long.
 Data: <(=              > 28 3D 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028FC28C44B0, 16 bytes long.
 Data: < =              > 00 3D 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028FC28BD530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000028FC28C3880, 16 bytes long.
 Data: < <              > D8 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028FC28C3740, 16 bytes long.
 Data: < <              > B0 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FC28BC0B0, 16 bytes long.
 Data: < <              > 88 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028FC28BBFC0, 16 bytes long.
 Data: <`<              > 60 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028FC28BBC70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000028FC28BBF70, 16 bytes long.
 Data: <X               > 58 C9 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028FC28BCC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000028FC28BBF20, 16 bytes long.
 Data: <0               > 30 C9 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028FC28BC100, 16 bytes long.
 Data: <                > 08 C9 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028FC28BC060, 16 bytes long.
 Data: <                > E0 C8 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028FC28BC5B0, 16 bytes long.
 Data: <                > B8 C8 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028FC28BC010, 16 bytes long.
 Data: <                > 90 C8 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028FC28BC560, 16 bytes long.
 Data: <h               > 68 C8 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028FC28BD950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000028FC28BC470, 16 bytes long.
 Data: <@               > 40 C8 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028FC28BC840, 320 bytes long.
 Data: <p       P       > 70 C4 8B C2 8F 02 00 00 50 D9 8B C2 8F 02 00 00 
{269} normal block at 0x0000028FC28BC420, 16 bytes long.
 Data: <@<              > 40 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028FC28BC3D0, 16 bytes long.
 Data: < <              > 18 3C 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028FC28BD350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000028FC28BC380, 16 bytes long.
 Data: < ;              > F0 3B 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028FC28BD2F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000028FC28BC1F0, 16 bytes long.
 Data: <8;              > 38 3B 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028FC28BC600, 16 bytes long.
 Data: < ;              > 10 3B 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028FC28BC1A0, 16 bytes long.
 Data: < :              > E8 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028FC28BC150, 16 bytes long.
 Data: < :              > C0 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028FC28BC510, 16 bytes long.
 Data: < :              > 98 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028FC28C3470, 16 bytes long.
 Data: <p:              > 70 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028FC28C34C0, 16 bytes long.
 Data: <                > C0 BD 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028FC28BBDC0, 40 bytes long.
 Data: < 4       b      > C0 34 8C C2 8F 02 00 00 80 62 8A C2 8F 02 00 00 
{255} normal block at 0x0000028FC28C3420, 16 bytes long.
 Data: <P:              > 50 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028FC28C33D0, 16 bytes long.
 Data: <(:              > 28 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028FC28BCD50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000028FC28C3380, 16 bytes long.
 Data: < :              > 00 3A 8C C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028FC28C3A00, 992 bytes long.
 Data: < 3      P       > 80 33 8C C2 8F 02 00 00 50 CD 8B C2 8F 02 00 00 
{87} normal block at 0x0000028FC28BD290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000028FC28BC290, 16 bytes long.
 Data: <                > D0 B9 8B C2 8F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000028FC28BB9D0, 40 bytes long.
 Data: <                > 90 C2 8B C2 8F 02 00 00 90 D2 8B C2 8F 02 00 00 
{64} normal block at 0x0000028FC28BC240, 16 bytes long.
 Data: <   z            > 80 EA DB 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028FC28BC4C0, 16 bytes long.
 Data: <@  z            > 40 E9 DB 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028FC28BC330, 16 bytes long.
 Data: < W z            > F8 57 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028FC28B7790, 16 bytes long.
 Data: < W z            > D8 57 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028FC28B76A0, 16 bytes long.
 Data: <P  z            > 50 04 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028FC28B7650, 16 bytes long.
 Data: <0  z            > 30 04 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028FC28B75B0, 16 bytes long.
 Data: <   z            > E0 02 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028FC28B76F0, 16 bytes long.
 Data: <   z            > 10 04 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028FC28B7380, 16 bytes long.
 Data: <p  z            > 70 04 D8 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028FC28B7830, 16 bytes long.
 Data: <   z            > 18 C0 D6 7A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra