Task 38624515

Name hif2a_2_A04_A15_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND0811_1
Workunit 31568976
Created 23 Apr 2026, 3:03:40 UTC
Sent 23 Apr 2026, 3:03:42 UTC
Report deadline 28 Apr 2026, 3:03:42 UTC
Received 23 Apr 2026, 7:42:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 2 hours 49 min 26 sec
CPU time 2 hours 49 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.70 MB
Peak swap size 9.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:04:42 (11396): wrapper (7.9.26016): starting
06:04:42 (11396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
06:04:43 (11396): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:04:43 (11396): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835561} normal block at 0x00000202CBDFB8A0, 8 bytes long.
 Data: <        > 00 00 DC CB 02 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000202CBDEEA40, 1080 bytes long.
 Data: < R              > C4 52 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000202CBDF1B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:59:02 (21180): wrapper (7.9.26016): starting
08:59:02 (21180): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:41:58 (21180): C:/Windows/system32/cmd.exe exited; CPU time 2596.625000
09:41:58 (21180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 45650317 bytes.
Dumping objects ->
{3850333} normal block at 0x0000023D5B04E180, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850322} normal block at 0x0000023D5B04D700, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850311} normal block at 0x0000023D59385720, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850300} normal block at 0x0000023D593856B0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850289} normal block at 0x0000023D593855D0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850258} normal block at 0x0000023D5B095DB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850247} normal block at 0x0000023D5B044A70, 195 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) : {3850244} normal block at 0x0000023D5937B490, 8 bytes long.
 Data: <  tY=   > 00 00 74 59 3D 02 00 00 
{3849418} normal block at 0x0000023D5B044D70, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x0000023D5937AAE0, 8 bytes long.
 Data: < &#220;6Y=   > 10 DC 36 59 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023D59371000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D593722A0, 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 0x0000023D59386AD0, 16 bytes long.
 Data: <&#248;o8Y=           > F8 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D59386490, 16 bytes long.
 Data: <&#208;o8Y=           > D0 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D593801C0, 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 0x0000023D59386670, 16 bytes long.
 Data: <&#168;o8Y=           > A8 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D593861C0, 16 bytes long.
 Data: < o8Y=           > 80 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D59386170, 16 bytes long.
 Data: <Xo8Y=           > 58 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D59386990, 16 bytes long.
 Data: <0o8Y=           > 30 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D59385800, 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 0x0000023D59386C10, 16 bytes long.
 Data: <( 7Y=           > 28 03 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D593800A0, 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 0x0000023D59385F90, 16 bytes long.
 Data: <  7Y=           > 00 03 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D593863A0, 16 bytes long.
 Data: <&#216; 7Y=           > D8 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D59386A80, 16 bytes long.
 Data: <&#176; 7Y=           > B0 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D593862B0, 16 bytes long.
 Data: <  7Y=           > 88 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D59385F40, 16 bytes long.
 Data: <` 7Y=           > 60 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D59386120, 16 bytes long.
 Data: <8 7Y=           > 38 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D59380820, 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 0x0000023D59386210, 16 bytes long.
 Data: <  7Y=           > 10 02 37 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D59370210, 320 bytes long.
 Data: < b8Y=     8Y=   > 10 62 38 59 3D 02 00 00 20 08 38 59 3D 02 00 00 
{274} normal block at 0x0000023D59386800, 16 bytes long.
 Data: < o8Y=           > 10 6F 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D59386440, 16 bytes long.
 Data: <&#232;n8Y=           > E8 6E 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D59380520, 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 0x0000023D59386530, 16 bytes long.
 Data: <&#192;n8Y=           > C0 6E 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D5937FBC0, 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 0x0000023D59386620, 16 bytes long.
 Data: < n8Y=           > 08 6E 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D59386940, 16 bytes long.
 Data: <&#224;m8Y=           > E0 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D593860D0, 16 bytes long.
 Data: <&#184;m8Y=           > B8 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D59385DB0, 16 bytes long.
 Data: < m8Y=           > 90 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D593868F0, 16 bytes long.
 Data: <hm8Y=           > 68 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D59386350, 16 bytes long.
 Data: <@m8Y=           > 40 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D593869E0, 16 bytes long.
 Data: <&#192;R8Y=           > C0 52 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D593852C0, 40 bytes long.
 Data: <&#224;i8Y=   &#176;]	[=   > E0 69 38 59 3D 02 00 00 B0 5D 09 5B 3D 02 00 00 
{260} normal block at 0x0000023D59386080, 16 bytes long.
 Data: < m8Y=           > 20 6D 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D59385D10, 16 bytes long.
 Data: <&#248;l8Y=           > F8 6C 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D59380160, 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 0x0000023D59386BC0, 16 bytes long.
 Data: <&#208;l8Y=           > D0 6C 38 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023D59386CD0, 992 bytes long.
 Data: <&#192;k8Y=   ` 8Y=   > C0 6B 38 59 3D 02 00 00 60 01 38 59 3D 02 00 00 
{92} normal block at 0x0000023D59380100, 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 0x0000023D5937AD10, 16 bytes long.
 Data: <&#224;&#215;6Y=           > E0 D7 36 59 3D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023D5936D7E0, 40 bytes long.
 Data: < &#173;7Y=     8Y=   > 10 AD 37 59 3D 02 00 00 00 01 38 59 3D 02 00 00 
{69} normal block at 0x0000023D5937AF90, 16 bytes long.
 Data: < &#234; &#253;&#246;           > 80 EA 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D5937AA40, 16 bytes long.
 Data: <@&#233; &#253;&#246;           > 40 E9 88 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D5937AF40, 16 bytes long.
 Data: <&#248;W&#133;&#253;&#246;           > F8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D5937B350, 16 bytes long.
 Data: <&#216;W&#133;&#253;&#246;           > D8 57 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D5937B8F0, 16 bytes long.
 Data: <P &#133;&#253;&#246;           > 50 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D5937AB80, 16 bytes long.
 Data: <0 &#133;&#253;&#246;           > 30 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D5937B2B0, 16 bytes long.
 Data: <&#224; &#133;&#253;&#246;           > E0 02 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D5937B440, 16 bytes long.
 Data: <  &#133;&#253;&#246;           > 10 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D5937B170, 16 bytes long.
 Data: <p &#133;&#253;&#246;           > 70 04 85 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D5937AB30, 16 bytes long.
 Data: < &#192;&#131;&#253;&#246;           > 18 C0 83 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra