Task 38583081

Name HIF2A_A32_A06_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8936_1
Workunit 31547036
Created 13 Dec 2025, 18:52:49 UTC
Sent 13 Dec 2025, 18:52:50 UTC
Report deadline 18 Dec 2025, 18:52:50 UTC
Received 14 Dec 2025, 0:28:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 5 hours 30 min 12 sec
CPU time 4 hours 56 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.27 MB
Peak swap size 6.62 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:58:08 (15456): wrapper (7.9.26016): starting
10:58:08 (15456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
10:58:10 (15456): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:10 (15456): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:27:43 (15456): C:/Windows/system32/cmd.exe exited; CPU time 17783.750000
16:27:43 (15456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 282224003 bytes.
Dumping objects ->
{3835576} normal block at 0x0000016C59A644D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x0000016C59A64B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000016C59A64770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x0000016C59A645B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000016C59A64700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x0000016C5B8945C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x0000016C5B922ED0, 235 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) : {3835487} normal block at 0x0000016C59A5D940, 8 bytes long.
 Data: <  ][l   > 00 00 5D 5B 6C 01 00 00 
{3834706} normal block at 0x0000016C59A4D620, 235 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 0x0000016C59A5DBC0, 8 bytes long.
 Data: < 6 [l   > 10 36 8F 5B 6C 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016C59A512F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016C59A52520, 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 0x0000016C59A65520, 16 bytes long.
 Data: <Xc&#166;Yl           > 58 63 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016C59A65E30, 16 bytes long.
 Data: <0c&#166;Yl           > 30 63 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016C59A60A80, 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 0x0000016C59A65200, 16 bytes long.
 Data: < c&#166;Yl           > 08 63 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016C59A65340, 16 bytes long.
 Data: <&#224;b&#166;Yl           > E0 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016C59A65930, 16 bytes long.
 Data: <&#184;b&#166;Yl           > B8 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016C59A65DE0, 16 bytes long.
 Data: < b&#166;Yl           > 90 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016C59A648C0, 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 0x0000016C59A65700, 16 bytes long.
 Data: <&#184;&#178;&#164;Yl           > B8 B2 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016C59A60FC0, 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 0x0000016C59A651B0, 16 bytes long.
 Data: < &#178;&#164;Yl           > 90 B2 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016C59A65CF0, 16 bytes long.
 Data: <h&#178;&#164;Yl           > 68 B2 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016C59A65E80, 16 bytes long.
 Data: <@&#178;&#164;Yl           > 40 B2 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016C59A652A0, 16 bytes long.
 Data: < &#178;&#164;Yl           > 18 B2 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016C59A658E0, 16 bytes long.
 Data: <&#240;&#177;&#164;Yl           > F0 B1 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016C59A655C0, 16 bytes long.
 Data: <&#200;&#177;&#164;Yl           > C8 B1 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016C59A60D80, 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 0x0000016C59A65D40, 16 bytes long.
 Data: <&#160;&#177;&#164;Yl           > A0 B1 A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016C59A4B1A0, 320 bytes long.
 Data: <@]&#166;Yl     &#166;Yl   > 40 5D A6 59 6C 01 00 00 80 0D A6 59 6C 01 00 00 
{273} normal block at 0x0000016C59A654D0, 16 bytes long.
 Data: <pb&#166;Yl           > 70 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016C59A657A0, 16 bytes long.
 Data: <Hb&#166;Yl           > 48 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016C59A60600, 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 0x0000016C59A65A20, 16 bytes long.
 Data: < b&#166;Yl           > 20 62 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016C59A61200, 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 0x0000016C59A656B0, 16 bytes long.
 Data: <ha&#166;Yl           > 68 61 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016C59A65840, 16 bytes long.
 Data: <@a&#166;Yl           > 40 61 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016C59A659D0, 16 bytes long.
 Data: < a&#166;Yl           > 18 61 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016C59A65750, 16 bytes long.
 Data: <&#240;`&#166;Yl           > F0 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016C59A65A70, 16 bytes long.
 Data: <&#200;`&#166;Yl           > C8 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016C59A65610, 16 bytes long.
 Data: <&#160;`&#166;Yl           > A0 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016C59A65C50, 16 bytes long.
 Data: < J&#166;Yl           > 80 4A A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016C59A64A80, 40 bytes long.
 Data: <P\&#166;Yl   &#192;E&#137;[l   > 50 5C A6 59 6C 01 00 00 C0 45 89 5B 6C 01 00 00 
{259} normal block at 0x0000016C59A65D90, 16 bytes long.
 Data: < `&#166;Yl           > 80 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016C59A65CA0, 16 bytes long.
 Data: <X`&#166;Yl           > 58 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016C59A605A0, 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 0x0000016C59A652F0, 16 bytes long.
 Data: <0`&#166;Yl           > 30 60 A6 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016C59A66030, 992 bytes long.
 Data: <&#240;R&#166;Yl   &#160; &#166;Yl   > F0 52 A6 59 6C 01 00 00 A0 05 A6 59 6C 01 00 00 
{91} normal block at 0x0000016C59A61020, 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 0x0000016C59A5D8F0, 16 bytes long.
 Data: <&#208;&#235;&#164;Yl           > D0 EB A4 59 6C 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000016C59A4EBD0, 40 bytes long.
 Data: <&#240;&#216;&#165;Yl     &#166;Yl   > F0 D8 A5 59 6C 01 00 00 20 10 A6 59 6C 01 00 00 
{68} normal block at 0x0000016C59A5CF40, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016C59A5D850, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016C59A5D7B0, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016C59A5D760, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016C59A5CE50, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016C59A5D800, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016C59A5D710, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016C59A5CE00, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016C59A5CDB0, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016C59A5CD60, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra