Task 38582906

Name HIF2A_A03_A42_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6462_0
Workunit 31547136
Created 13 Dec 2025, 14:30:51 UTC
Sent 13 Dec 2025, 14:30:56 UTC
Report deadline 18 Dec 2025, 14:30:56 UTC
Received 13 Dec 2025, 19:04:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 31 min 29 sec
CPU time 4 hours 31 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.86 MB
Peak swap size 12.50 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:32:19 (39208): wrapper (7.9.26016): starting
15:32:19 (39208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
15:32:20 (39208): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:32:20 (39208): 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 'L:\BOINCProjects\slots\15\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 'L:\BOINCProjects\slots\15\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
20:03:25 (39208): C:/Windows/system32/cmd.exe exited; CPU time 16289.031250
20:03:25 (39208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 bytes in 6 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: 358948325 bytes.
Dumping objects ->
{3835259} normal block at 0x000001DE02BE3320, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835248} normal block at 0x000001DE048D4C50, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835237} normal block at 0x000001DE048D3A50, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835226} normal block at 0x000001DE048D4350, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835215} normal block at 0x000001DE02BE34E0, 48 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835184} normal block at 0x000001DE02BE3780, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x000001DE02BE0650, 8 bytes long.
 Data: <  &#182; &#222;   > 00 00 B6 02 DE 01 00 00 
{3833955} normal block at 0x000001DE02BE0380, 8 bytes long.
 Data: <&#208;&#234;&#203; &#222;   > D0 EA CB 02 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DE02BD3260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE02BD4FF0, 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 0x000001DE02BE7EA0, 16 bytes long.
 Data: <X &#190; &#222;           > 58 8F BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE02BE8580, 16 bytes long.
 Data: <0 &#190; &#222;           > 30 8F BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE02BE3F00, 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 0x000001DE02BE84E0, 16 bytes long.
 Data: <  &#190; &#222;           > 08 8F BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE02BE7FE0, 16 bytes long.
 Data: <&#224;&#142;&#190; &#222;           > E0 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE02BE7CC0, 16 bytes long.
 Data: <&#184;&#142;&#190; &#222;           > B8 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE02BE8A80, 16 bytes long.
 Data: < &#142;&#190; &#222;           > 90 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE02BE32B0, 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 0x000001DE02BE8490, 16 bytes long.
 Data: <(1&#189; &#222;           > 28 31 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE02BE4920, 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 0x000001DE02BE89E0, 16 bytes long.
 Data: < 1&#189; &#222;           > 00 31 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE02BE8440, 16 bytes long.
 Data: <&#216;0&#189; &#222;           > D8 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE02BE83A0, 16 bytes long.
 Data: <&#176;0&#189; &#222;           > B0 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE02BE8300, 16 bytes long.
 Data: < 0&#189; &#222;           > 88 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE02BE8940, 16 bytes long.
 Data: <`0&#189; &#222;           > 60 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE02BE7C70, 16 bytes long.
 Data: <80&#189; &#222;           > 38 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE02BE4500, 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 0x000001DE02BE8170, 16 bytes long.
 Data: < 0&#189; &#222;           > 10 30 BD 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE02BD3010, 320 bytes long.
 Data: <p &#190; &#222;    E&#190; &#222;   > 70 81 BE 02 DE 01 00 00 00 45 BE 02 DE 01 00 00 
{273} normal block at 0x000001DE02BE8530, 16 bytes long.
 Data: <p&#142;&#190; &#222;           > 70 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE02BE7F90, 16 bytes long.
 Data: <H&#142;&#190; &#222;           > 48 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE02BE4740, 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 0x000001DE02BE8080, 16 bytes long.
 Data: < &#142;&#190; &#222;           > 20 8E BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE02BE48C0, 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 0x000001DE02BE7E50, 16 bytes long.
 Data: <h &#190; &#222;           > 68 8D BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE02BE83F0, 16 bytes long.
 Data: <@ &#190; &#222;           > 40 8D BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE02BE8350, 16 bytes long.
 Data: <  &#190; &#222;           > 18 8D BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE02BE86C0, 16 bytes long.
 Data: <&#240;&#140;&#190; &#222;           > F0 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE02BE8260, 16 bytes long.
 Data: <&#200;&#140;&#190; &#222;           > C8 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE02BE8990, 16 bytes long.
 Data: <&#160;&#140;&#190; &#222;           > A0 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE02BE82B0, 16 bytes long.
 Data: <06&#190; &#222;           > 30 36 BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE02BE3630, 40 bytes long.
 Data: <&#176;&#130;&#190; &#222;    7&#190; &#222;   > B0 82 BE 02 DE 01 00 00 80 37 BE 02 DE 01 00 00 
{259} normal block at 0x000001DE02BE8B70, 16 bytes long.
 Data: < &#140;&#190; &#222;           > 80 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE02BE8670, 16 bytes long.
 Data: <X&#140;&#190; &#222;           > 58 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE02BE45C0, 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 0x000001DE02BE8210, 16 bytes long.
 Data: <0&#140;&#190; &#222;           > 30 8C BE 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DE02BE8C30, 992 bytes long.
 Data: < &#130;&#190; &#222;   &#192;E&#190; &#222;   > 10 82 BE 02 DE 01 00 00 C0 45 BE 02 DE 01 00 00 
{91} normal block at 0x000001DE02BE4440, 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 0x000001DE02BE01F0, 16 bytes long.
 Data: <P&#198;&#188; &#222;           > 50 C6 BC 02 DE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DE02BCC650, 40 bytes long.
 Data: <&#240; &#190; &#222;   @D&#190; &#222;   > F0 01 BE 02 DE 01 00 00 40 44 BE 02 DE 01 00 00 
{68} normal block at 0x000001DE02BE0880, 16 bytes long.
 Data: < &#234;&#158;M&#246;           > 80 EA 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE02BE0290, 16 bytes long.
 Data: <@&#233;&#158;M&#246;           > 40 E9 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE02BE0060, 16 bytes long.
 Data: <&#248;W&#155;M&#246;           > F8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE02BDFD40, 16 bytes long.
 Data: <&#216;W&#155;M&#246;           > D8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE02BE05B0, 16 bytes long.
 Data: <P &#155;M&#246;           > 50 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE02BE0740, 16 bytes long.
 Data: <0 &#155;M&#246;           > 30 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE02BE0600, 16 bytes long.
 Data: <&#224; &#155;M&#246;           > E0 02 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE02BE0010, 16 bytes long.
 Data: <  &#155;M&#246;           > 10 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE02BE0420, 16 bytes long.
 Data: <p &#155;M&#246;           > 70 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE02BDFED0, 16 bytes long.
 Data: < &#192; M&#246;           > 18 C0 99 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra