Task 38624971

Name cdk8_A22_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND7423_0
Workunit 31575298
Created 23 Apr 2026, 8:52:09 UTC
Sent 23 Apr 2026, 8:52:13 UTC
Report deadline 28 Apr 2026, 8:52:13 UTC
Received 23 Apr 2026, 23:38:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 8 hours 48 min 49 sec
CPU time 8 hours 9 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 993.57 MB
Peak swap size 13.43 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:48:58 (9668): wrapper (7.9.26016): starting
07:48:58 (9668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
07:49:00 (9668): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:49:00 (9668): 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.
tar: run.log: file changed as we read it
16:36:35 (9668): C:/Windows/system32/cmd.exe exited; CPU time 29384.078125
16:36:35 (9668): 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: 420210231 bytes.
Dumping objects ->
{3835316} normal block at 0x0000025C81277050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000025C81276BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000025C81276FE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000025C81276DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000025C81276B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000025C830B8E10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000025C830D0030, 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) : {3835227} normal block at 0x0000025C8126F400, 8 bytes long.
 Data: <  &#142; \   > 00 00 8E 81 5C 02 00 00 
{3834576} normal block at 0x0000025C830D09D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000025C8126F2C0, 8 bytes long.
 Data: < &#234;&#252;&#130;\   > 90 EA FC 82 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025C81262DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C81264200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025C81277E80, 16 bytes long.
 Data: <H&#132;' \           > 48 84 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C81277430, 16 bytes long.
 Data: < &#132;' \           > 20 84 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C81272D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025C81277B10, 16 bytes long.
 Data: <&#248;&#131;' \           > F8 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C81277750, 16 bytes long.
 Data: <&#208;&#131;' \           > D0 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C81277890, 16 bytes long.
 Data: <&#168;&#131;' \           > A8 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C81277E30, 16 bytes long.
 Data: < &#131;' \           > 80 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C81276C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025C812773E0, 16 bytes long.
 Data: <  & \           > 08 10 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C81273250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025C812774D0, 16 bytes long.
 Data: <&#224; & \           > E0 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C81277DE0, 16 bytes long.
 Data: <&#184; & \           > B8 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C81277570, 16 bytes long.
 Data: <  & \           > 90 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C81277D90, 16 bytes long.
 Data: <h & \           > 68 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C81277200, 16 bytes long.
 Data: <@ & \           > 40 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C812780B0, 16 bytes long.
 Data: <  & \           > 18 0F 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C81272C50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025C81277390, 16 bytes long.
 Data: <&#240; & \           > F0 0E 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C81260EF0, 320 bytes long.
 Data: < s' \   P,' \   > 90 73 27 81 5C 02 00 00 50 2C 27 81 5C 02 00 00 
{275} normal block at 0x0000025C81277520, 16 bytes long.
 Data: <`&#131;' \           > 60 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C81278060, 16 bytes long.
 Data: <8&#131;' \           > 38 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C81272F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025C81277D40, 16 bytes long.
 Data: < &#131;' \           > 10 83 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C81272CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025C81278010, 16 bytes long.
 Data: <X&#130;' \           > 58 82 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C81277340, 16 bytes long.
 Data: <0&#130;' \           > 30 82 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C81277610, 16 bytes long.
 Data: < &#130;' \           > 08 82 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C812772A0, 16 bytes long.
 Data: <&#224; ' \           > E0 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C81277CF0, 16 bytes long.
 Data: <&#184; ' \           > B8 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C81277ED0, 16 bytes long.
 Data: <  ' \           > 90 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C81277CA0, 16 bytes long.
 Data: <Pi' \           > 50 69 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C81276950, 40 bytes long.
 Data: <&#160;|' \    &#142; &#131;\   > A0 7C 27 81 5C 02 00 00 10 8E 0B 83 5C 02 00 00 
{261} normal block at 0x0000025C81277AC0, 16 bytes long.
 Data: <p ' \           > 70 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C812779D0, 16 bytes long.
 Data: <H ' \           > 48 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C81272950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025C81277F70, 16 bytes long.
 Data: <  ' \           > 20 81 27 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C81278120, 992 bytes long.
 Data: <p ' \   P)' \   > 70 7F 27 81 5C 02 00 00 50 29 27 81 5C 02 00 00 
{93} normal block at 0x0000025C81273010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025C8126F1D0, 16 bytes long.
 Data: <0 & \           > 30 02 26 81 5C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025C81260230, 40 bytes long.
 Data: <&#208;&#241;& \    0' \   > D0 F1 26 81 5C 02 00 00 10 30 27 81 5C 02 00 00 
{70} normal block at 0x0000025C8126F9F0, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C8126F130, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C8126F220, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C8126F450, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C8126FCC0, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C8126F270, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C8126F860, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C8126FAE0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C8126F9A0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C8126F5E0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra