Task 38609813

Name CDK2_A09_A10_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND9671_0
Workunit 31562812
Created 15 Apr 2026, 3:11:30 UTC
Sent 15 Apr 2026, 3:11:40 UTC
Report deadline 20 Apr 2026, 3:11:40 UTC
Received 15 Apr 2026, 21:28:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 7 hours 3 min 58 sec
CPU time 7 hours 3 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.15 MB
Peak swap size 6.98 GB
Peak disk usage 4.51 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:13:10 (8860): wrapper (7.9.26016): starting
05:13:10 (8860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
05:13:11 (8860): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:11 (8860): 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\0\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\0\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) : {3835272} normal block at 0x000001FF549AD460, 8 bytes long.
 Data: <   T    > 00 00 FC 54 FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FF5499D6A0, 1080 bytes long.
 Data: <d=              > 64 3D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FF549A1490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:10:32 (14868): wrapper (7.9.26016): starting
18:10:32 (14868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:28:00 (14868): C:/Windows/system32/cmd.exe exited; CPU time 19379.343750
23:28:00 (14868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 248554188 bytes.
Dumping objects ->
{3850043} normal block at 0x0000022C0BF866A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850032} normal block at 0x0000022C0BF861D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850021} normal block at 0x0000022C0BF86550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850010} normal block at 0x0000022C0BF862B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849999} normal block at 0x0000022C0BF864E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849968} normal block at 0x0000022C0DBB4DE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849955} normal block at 0x0000022C0BF7DCE0, 8 bytes long.
 Data: <  &#245; ,   > 00 00 F5 0B 2C 02 00 00 
{3848640} normal block at 0x0000022C0BF7D880, 8 bytes long.
 Data: <&#160;&#214;&#246; ,   > A0 D6 F6 0B 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C0BF70E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C0BF71E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022C0BF876D0, 16 bytes long.
 Data: < {&#248; ,           > 08 7B F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C0BF87270, 16 bytes long.
 Data: <&#224;z&#248; ,           > E0 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C0BF81050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022C0BF86AA0, 16 bytes long.
 Data: <&#184;z&#248; ,           > B8 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C0BF875E0, 16 bytes long.
 Data: < z&#248; ,           > 90 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C0BF86B40, 16 bytes long.
 Data: <hz&#248; ,           > 68 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C0BF86B90, 16 bytes long.
 Data: <@z&#248; ,           > 40 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C0BF865C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022C0BF86F50, 16 bytes long.
 Data: <&#232; &#247; ,           > E8 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C0BF814D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022C0BF87680, 16 bytes long.
 Data: <&#192; &#247; ,           > C0 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C0BF87090, 16 bytes long.
 Data: <  &#247; ,           > 98 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C0BF868C0, 16 bytes long.
 Data: <p &#247; ,           > 70 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C0BF874A0, 16 bytes long.
 Data: <H &#247; ,           > 48 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C0BF86E60, 16 bytes long.
 Data: <  &#247; ,           > 20 06 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C0BF86D20, 16 bytes long.
 Data: <&#248; &#247; ,           > F8 05 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C0BF81290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022C0BF86CD0, 16 bytes long.
 Data: <&#208; &#247; ,           > D0 05 F7 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C0BF705D0, 320 bytes long.
 Data: <&#208;l&#248; ,     &#248; ,   > D0 6C F8 0B 2C 02 00 00 90 12 F8 0B 2C 02 00 00 
{274} normal block at 0x0000022C0BF86C80, 16 bytes long.
 Data: < z&#248; ,           > 20 7A F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C0BF874F0, 16 bytes long.
 Data: <&#248;y&#248; ,           > F8 79 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C0BF80C90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022C0BF87450, 16 bytes long.
 Data: <&#208;y&#248; ,           > D0 79 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C0BF81410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022C0BF87630, 16 bytes long.
 Data: < y&#248; ,           > 18 79 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C0BF87400, 16 bytes long.
 Data: <&#240;x&#248; ,           > F0 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C0BF86D70, 16 bytes long.
 Data: <&#200;x&#248; ,           > C8 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C0BF869B0, 16 bytes long.
 Data: <&#160;x&#248; ,           > A0 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C0BF87040, 16 bytes long.
 Data: <xx&#248; ,           > 78 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C0BF86AF0, 16 bytes long.
 Data: <Px&#248; ,           > 50 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C0BF873B0, 16 bytes long.
 Data: < `&#248; ,           > 10 60 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C0BF86010, 40 bytes long.
 Data: <&#176;s&#248; ,   &#224;M&#187; ,   > B0 73 F8 0B 2C 02 00 00 E0 4D BB 0D 2C 02 00 00 
{260} normal block at 0x0000022C0BF87310, 16 bytes long.
 Data: <0x&#248; ,           > 30 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C0BF86F00, 16 bytes long.
 Data: < x&#248; ,           > 08 78 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C0BF80F30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022C0BF86FF0, 16 bytes long.
 Data: <&#224;w&#248; ,           > E0 77 F8 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C0BF877E0, 992 bytes long.
 Data: <&#240;o&#248; ,   0 &#248; ,   > F0 6F F8 0B 2C 02 00 00 30 0F F8 0B 2C 02 00 00 
{92} normal block at 0x0000022C0BF81470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022C0BF7D970, 16 bytes long.
 Data: < &#198;&#246; ,           > 10 C6 F6 0B 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022C0BF6C610, 40 bytes long.
 Data: <p&#217;&#247; ,   p &#248; ,   > 70 D9 F7 0B 2C 02 00 00 70 14 F8 0B 2C 02 00 00 
{69} normal block at 0x0000022C0BF7DAB0, 16 bytes long.
 Data: < &#234;[)&#247;           > 80 EA 5B 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C0BF7DE20, 16 bytes long.
 Data: <@&#233;[)&#247;           > 40 E9 5B 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C0BF7D100, 16 bytes long.
 Data: <&#248;WX)&#247;           > F8 57 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C0BF7D830, 16 bytes long.
 Data: <&#216;WX)&#247;           > D8 57 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C0BF7D060, 16 bytes long.
 Data: <P X)&#247;           > 50 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C0BF7DBF0, 16 bytes long.
 Data: <0 X)&#247;           > 30 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C0BF7D600, 16 bytes long.
 Data: <&#224; X)&#247;           > E0 02 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C0BF7D470, 16 bytes long.
 Data: <  X)&#247;           > 10 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C0BF7D7E0, 16 bytes long.
 Data: <p X)&#247;           > 70 04 58 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C0BF7D420, 16 bytes long.
 Data: < &#192;V)&#247;           > 18 C0 56 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra