Task 38624133

Name HIF2A_2_A41_A38_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND5893_0
Workunit 31574626
Created 22 Apr 2026, 12:42:40 UTC
Sent 22 Apr 2026, 12:42:42 UTC
Report deadline 27 Apr 2026, 12:42:42 UTC
Received 22 Apr 2026, 20:26:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 2 hours 15 min 11 sec
CPU time 2 hours 15 min 11 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 436.56 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>
19:43:48 (26716): wrapper (7.9.26016): starting
19:43:48 (26716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
19:43:49 (26716): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:43:49 (26716): 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 0x0000017EFC4EB0D0, 8 bytes long.
 Data: <  I ~   > 00 00 49 FC 7E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000017EFE2951E0, 1080 bytes long.
 Data: <                > 8C 1F 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017EFC4E1970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:51:42 (23884): wrapper (7.9.26016): starting
21:51:42 (23884): 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
22:25:41 (23884): C:/Windows/system32/cmd.exe exited; CPU time 2067.015625
22:25:41 (23884): 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: 35516129 bytes.
Dumping objects ->
{3850333} normal block at 0x000001B7B124DBD0, 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 0x000001B7B124D690, 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 0x000001B7AF645310, 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 0x000001B7AF6452A0, 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 0x000001B7AF645230, 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 0x000001B7B129A3B0, 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 0x000001B7B1244970, 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 0x000001B7AF63B740, 8 bytes long.
 Data: <  &#160;&#175;&#183;   > 00 00 A0 AF B7 01 00 00 
{3849418} normal block at 0x000001B7B1244770, 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 0x000001B7AF63ADE0, 8 bytes long.
 Data: <&#224;Q/&#177;&#183;   > E0 51 2F B1 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B7AF6314E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7AF632B80, 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 0x000001B7AF646A10, 16 bytes long.
 Data: <&#216;od&#175;&#183;           > D8 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7AF646240, 16 bytes long.
 Data: <&#176;od&#175;&#183;           > B0 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7AF6406E0, 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 0x000001B7AF6469C0, 16 bytes long.
 Data: < od&#175;&#183;           > 88 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7AF646BF0, 16 bytes long.
 Data: <`od&#175;&#183;           > 60 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7AF646010, 16 bytes long.
 Data: <8od&#175;&#183;           > 38 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7AF646A60, 16 bytes long.
 Data: < od&#175;&#183;           > 10 6F 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7AF6457E0, 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 0x000001B7AF645FC0, 16 bytes long.
 Data: <&#168;&#241;b&#175;&#183;           > A8 F1 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7AF63FC60, 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 0x000001B7AF646970, 16 bytes long.
 Data: < &#241;b&#175;&#183;           > 80 F1 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7AF645F70, 16 bytes long.
 Data: <X&#241;b&#175;&#183;           > 58 F1 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7AF646B00, 16 bytes long.
 Data: <0&#241;b&#175;&#183;           > 30 F1 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7AF646150, 16 bytes long.
 Data: < &#241;b&#175;&#183;           > 08 F1 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7AF6463D0, 16 bytes long.
 Data: <&#224;&#240;b&#175;&#183;           > E0 F0 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7AF645E80, 16 bytes long.
 Data: <&#184;&#240;b&#175;&#183;           > B8 F0 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7AF63FAE0, 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 0x000001B7AF646330, 16 bytes long.
 Data: < &#240;b&#175;&#183;           > 90 F0 62 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7AF62F090, 320 bytes long.
 Data: <0cd&#175;&#183;   &#224;&#250;c&#175;&#183;   > 30 63 64 AF B7 01 00 00 E0 FA 63 AF B7 01 00 00 
{274} normal block at 0x000001B7AF645CF0, 16 bytes long.
 Data: <&#240;nd&#175;&#183;           > F0 6E 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7AF646BA0, 16 bytes long.
 Data: <&#200;nd&#175;&#183;           > C8 6E 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7AF63FD80, 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 0x000001B7AF646470, 16 bytes long.
 Data: <&#160;nd&#175;&#183;           > A0 6E 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7AF640200, 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 0x000001B7AF646920, 16 bytes long.
 Data: <&#232;md&#175;&#183;           > E8 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7AF645DE0, 16 bytes long.
 Data: <&#192;md&#175;&#183;           > C0 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7AF646880, 16 bytes long.
 Data: < md&#175;&#183;           > 98 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7AF646560, 16 bytes long.
 Data: <pmd&#175;&#183;           > 70 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7AF645E30, 16 bytes long.
 Data: <Hmd&#175;&#183;           > 48 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7AF6460B0, 16 bytes long.
 Data: < md&#175;&#183;           > 20 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7AF645F20, 16 bytes long.
 Data: <&#176;Ud&#175;&#183;           > B0 55 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7AF6455B0, 40 bytes long.
 Data: < _d&#175;&#183;   &#176;&#163;)&#177;&#183;   > 20 5F 64 AF B7 01 00 00 B0 A3 29 B1 B7 01 00 00 
{260} normal block at 0x000001B7AF646AB0, 16 bytes long.
 Data: < md&#175;&#183;           > 00 6D 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7AF6461A0, 16 bytes long.
 Data: <&#216;ld&#175;&#183;           > D8 6C 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7AF640740, 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 0x000001B7AF646740, 16 bytes long.
 Data: <&#176;ld&#175;&#183;           > B0 6C 64 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B7AF646CB0, 992 bytes long.
 Data: <@gd&#175;&#183;   @ d&#175;&#183;   > 40 67 64 AF B7 01 00 00 40 07 64 AF B7 01 00 00 
{92} normal block at 0x000001B7AF6404A0, 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 0x000001B7AF63AB60, 16 bytes long.
 Data: <` c&#175;&#183;           > 60 02 63 AF B7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B7AF630260, 40 bytes long.
 Data: <`&#171;c&#175;&#183;   &#160; d&#175;&#183;   > 60 AB 63 AF B7 01 00 00 A0 04 64 AF B7 01 00 00 
{69} normal block at 0x000001B7AF63AAC0, 16 bytes long.
 Data: < &#234; 8&#247;           > 80 EA 02 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7AF63B3D0, 16 bytes long.
 Data: <@&#233; 8&#247;           > 40 E9 02 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7AF63AFC0, 16 bytes long.
 Data: <&#248;W&#255;7&#247;           > F8 57 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7AF63B380, 16 bytes long.
 Data: <&#216;W&#255;7&#247;           > D8 57 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7AF63B330, 16 bytes long.
 Data: <P &#255;7&#247;           > 50 04 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7AF63B6F0, 16 bytes long.
 Data: <0 &#255;7&#247;           > 30 04 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7AF63AB10, 16 bytes long.
 Data: <&#224; &#255;7&#247;           > E0 02 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7AF63ACF0, 16 bytes long.
 Data: <  &#255;7&#247;           > 10 04 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7AF63AD90, 16 bytes long.
 Data: <p &#255;7&#247;           > 70 04 FF 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7AF63B2E0, 16 bytes long.
 Data: < &#192;&#253;7&#247;           > 18 C0 FD 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra