Task 38584876

Name HIF2A_A05_A12_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0025_0
Workunit 31548365
Created 18 Dec 2025, 4:43:28 UTC
Sent 18 Dec 2025, 4:43:30 UTC
Report deadline 23 Dec 2025, 4:43:30 UTC
Received 18 Dec 2025, 11:51:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628714
Run time 7 hours 4 min 29 sec
CPU time 5 hours 54 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,379.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 411.77 MB
Peak swap size 1.89 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:46:54 (4148): wrapper (7.9.26016): starting
23:46:54 (4148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
23:46:56 (4148): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:46:56 (4148): 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 'D:\BOINC_Data\BOINC\slots\7\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 'D:\BOINC_Data\BOINC\slots\7\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:50:39 (4148): C:/Windows/system32/cmd.exe exited; CPU time 21286.562500
06:50:39 (4148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
444 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: 429653019 bytes.
Dumping objects ->
{3835218} normal block at 0x000001CCEFE31A70, 48 bytes long.
 Data: <PATH=D:\BOINC_Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835207} normal block at 0x000001CCEFE31E60, 48 bytes long.
 Data: <HOME=D:\BOINC_Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835196} normal block at 0x000001CCEFF46120, 32 bytes long.
 Data: <TMP=D:\BOINC_Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 74 
{3835185} normal block at 0x000001CCEFE322C0, 48 bytes long.
 Data: <TEMP=D:\BOINC_Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835174} normal block at 0x000001CCEFE32250, 48 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835143} normal block at 0x000001CCEFEAC880, 64 bytes long.
 Data: <PATH=D:\BOINC_Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835132} normal block at 0x000001CCEFF0E630, 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) : {3835129} normal block at 0x000001CCEE367A80, 8 bytes long.
 Data: <  &#196;&#239;&#204;   > 00 00 C4 EF CC 01 00 00 
{3834530} normal block at 0x000001CCEFF0DBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001CCEE367940, 8 bytes long.
 Data: <&#240;$&#227;&#239;&#204;   > F0 24 E3 EF CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CCEE370C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CCEE356220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001CCEE371D90, 16 bytes long.
 Data: <&#232;C7&#238;&#204;           > E8 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCEE372600, 16 bytes long.
 Data: <&#192;C7&#238;&#204;           > C0 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCEE36BA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001CCEE3725B0, 16 bytes long.
 Data: < C7&#238;&#204;           > 98 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CCEE372560, 16 bytes long.
 Data: <pC7&#238;&#204;           > 70 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCEE372150, 16 bytes long.
 Data: <HC7&#238;&#204;           > 48 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CCEE372100, 16 bytes long.
 Data: < C7&#238;&#204;           > 20 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CCEE36DFB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001CCEE372C40, 16 bytes long.
 Data: <&#184;a5&#238;&#204;           > B8 61 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCEE36B960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001CCEE372790, 16 bytes long.
 Data: < a5&#238;&#204;           > 90 61 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCEE372740, 16 bytes long.
 Data: <ha5&#238;&#204;           > 68 61 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCEE371ED0, 16 bytes long.
 Data: <@a5&#238;&#204;           > 40 61 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CCEE372510, 16 bytes long.
 Data: < a5&#238;&#204;           > 18 61 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCEE3724C0, 16 bytes long.
 Data: <&#240;`5&#238;&#204;           > F0 60 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CCEE372920, 16 bytes long.
 Data: <&#200;`5&#238;&#204;           > C8 60 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCEE36C3E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001CCEE372BF0, 16 bytes long.
 Data: <&#160;`5&#238;&#204;           > A0 60 35 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CCEE3560A0, 320 bytes long.
 Data: <&#240;+7&#238;&#204;   &#224;&#195;6&#238;&#204;   > F0 2B 37 EE CC 01 00 00 E0 C3 36 EE CC 01 00 00 
{273} normal block at 0x000001CCEE3727E0, 16 bytes long.
 Data: < C7&#238;&#204;           > 00 43 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CCEE372AB0, 16 bytes long.
 Data: <&#216;B7&#238;&#204;           > D8 42 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCEE36BF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001CCEE3721F0, 16 bytes long.
 Data: <&#176;B7&#238;&#204;           > B0 42 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCEE36C380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001CCEE372BA0, 16 bytes long.
 Data: <&#248;A7&#238;&#204;           > F8 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCEE372380, 16 bytes long.
 Data: <&#208;A7&#238;&#204;           > D0 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CCEE372470, 16 bytes long.
 Data: <&#168;A7&#238;&#204;           > A8 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCEE372A10, 16 bytes long.
 Data: < A7&#238;&#204;           > 80 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCEE3723D0, 16 bytes long.
 Data: <XA7&#238;&#204;           > 58 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CCEE3726F0, 16 bytes long.
 Data: <0A7&#238;&#204;           > 30 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCEE372330, 16 bytes long.
 Data: <p&#218;6&#238;&#204;           > 70 DA 36 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CCEE36DA70, 40 bytes long.
 Data: <0#7&#238;&#204;    &#200;&#234;&#239;&#204;   > 30 23 37 EE CC 01 00 00 80 C8 EA EF CC 01 00 00 
{259} normal block at 0x000001CCEE372650, 16 bytes long.
 Data: < A7&#238;&#204;           > 10 41 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CCEE372290, 16 bytes long.
 Data: <&#232;@7&#238;&#204;           > E8 40 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CCEE36C7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001CCEE3729C0, 16 bytes long.
 Data: <&#192;@7&#238;&#204;           > C0 40 37 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CCEE3740C0, 992 bytes long.
 Data: <&#192;)7&#238;&#204;   &#160;&#199;6&#238;&#204;   > C0 29 37 EE CC 01 00 00 A0 C7 36 EE CC 01 00 00 
{91} normal block at 0x000001CCEE36C500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001CCEE3673A0, 16 bytes long.
 Data: <@&#223;6&#238;&#204;           > 40 DF 36 EE CC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CCEE36DF40, 40 bytes long.
 Data: <&#160;s6&#238;&#204;    &#197;6&#238;&#204;   > A0 73 36 EE CC 01 00 00 00 C5 36 EE CC 01 00 00 
{68} normal block at 0x000001CCEE367A30, 16 bytes long.
 Data: < &#234; I&#246;           > 80 EA 11 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCEE367170, 16 bytes long.
 Data: <@&#233; I&#246;           > 40 E9 11 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCEE3670D0, 16 bytes long.
 Data: <&#248;W I&#246;           > F8 57 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCEE367120, 16 bytes long.
 Data: <&#216;W I&#246;           > D8 57 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCEE366BD0, 16 bytes long.
 Data: <P  I&#246;           > 50 04 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCEE367080, 16 bytes long.
 Data: <0  I&#246;           > 30 04 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CCEE3672B0, 16 bytes long.
 Data: <&#224;  I&#246;           > E0 02 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CCEE366D10, 16 bytes long.
 Data: <   I&#246;           > 10 04 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CCEE366B30, 16 bytes long.
 Data: <p  I&#246;           > 70 04 0E 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CCEE367580, 16 bytes long.
 Data: < &#192; I&#246;           > 18 C0 0C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra