Task 38581738

Name HIF2A_A30_A19_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0312_0
Workunit 31546174
Created 12 Dec 2025, 14:03:02 UTC
Sent 12 Dec 2025, 14:03:11 UTC
Report deadline 17 Dec 2025, 14:03:11 UTC
Received 12 Dec 2025, 16:01:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642029
Run time 1 hours 56 min 39 sec
CPU time 1 hours 56 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,107.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.65 MB
Peak swap size 6.58 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:04:39 (36772): wrapper (7.9.26016): starting
15:04:39 (36772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A19_0.pdb
QB_A30_A19_0.xml
QB_A30_A19_equil.pdb
QB_A30_A19.inpcrd
QB_A30_A19_input.yaml
QB_A30_A19_mdlambda.pdb
QB_A30_A19_min.pdb
QB_A30_A19_npt.pdb
QB_A30_A19.pdb
QB_A30_A19.prmtop
QB_A30_A19_sys.xml
QB_A30_A19_therm.pdb
run.bat
run.sh
15:04:40 (36772): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:40 (36772): 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\18\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\18\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
17:00:15 (36772): C:/Windows/system32/cmd.exe exited; CPU time 6999.343750
17:00:15 (36772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 149804791 bytes.
Dumping objects ->
{3835526} normal block at 0x000002600936AEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000002600936AF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000002600936A820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x000002600936B150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000002600936AAC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x000002600AEA9490, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835438} normal block at 0x000002600933F1F0, 8 bytes long.
 Data: <  f	`   > 00 00 66 09 60 02 00 00 
{3833971} normal block at 0x000002600933F650, 8 bytes long.
 Data: <0&#235;&#219; `   > 30 EB DB 0A 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000026009330DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026009332920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000260093474A0, 16 bytes long.
 Data: <x&#133;4	`           > 78 85 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026009347310, 16 bytes long.
 Data: <P&#133;4	`           > 50 85 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000260093415A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000260093473B0, 16 bytes long.
 Data: <(&#133;4	`           > 28 85 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026009347D10, 16 bytes long.
 Data: < &#133;4	`           > 00 85 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000260093475E0, 16 bytes long.
 Data: <&#216;&#132;4	`           > D8 84 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026009347C70, 16 bytes long.
 Data: <&#176;&#132;4	`           > B0 84 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026009343340, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000026009347720, 16 bytes long.
 Data: <  3	`           > 88 0C 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026009341B40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000026009347680, 16 bytes long.
 Data: <` 3	`           > 60 0C 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026009347630, 16 bytes long.
 Data: <8 3	`           > 38 0C 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000260093472C0, 16 bytes long.
 Data: <  3	`           > 10 0C 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026009347900, 16 bytes long.
 Data: <&#232; 3	`           > E8 0B 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026009347400, 16 bytes long.
 Data: <&#192; 3	`           > C0 0B 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026009347220, 16 bytes long.
 Data: <  3	`           > 98 0B 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260093417E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000026009347B80, 16 bytes long.
 Data: <p 3	`           > 70 0B 33 09 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026009330B70, 320 bytes long.
 Data: < {4	`   &#224; 4	`   > 80 7B 34 09 60 02 00 00 E0 17 34 09 60 02 00 00 
{281} normal block at 0x0000026009347EF0, 16 bytes long.
 Data: < &#132;4	`           > 90 84 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260093471D0, 16 bytes long.
 Data: <h&#132;4	`           > 68 84 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026009341EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000026009347590, 16 bytes long.
 Data: <@&#132;4	`           > 40 84 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260093419C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000026009347E00, 16 bytes long.
 Data: < &#131;4	`           > 88 83 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026009347EA0, 16 bytes long.
 Data: <`&#131;4	`           > 60 83 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260093474F0, 16 bytes long.
 Data: <8&#131;4	`           > 38 83 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026009347C20, 16 bytes long.
 Data: < &#131;4	`           > 10 83 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260093470E0, 16 bytes long.
 Data: <&#232;&#130;4	`           > E8 82 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026009348030, 16 bytes long.
 Data: <&#192;&#130;4	`           > C0 82 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026009347180, 16 bytes long.
 Data: <`24	`           > 60 32 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026009343260, 40 bytes long.
 Data: < q4	`    &#148;&#234; `   > 80 71 34 09 60 02 00 00 90 94 EA 0A 60 02 00 00 
{267} normal block at 0x0000026009347FE0, 16 bytes long.
 Data: <&#160;&#130;4	`           > A0 82 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026009347130, 16 bytes long.
 Data: <x&#130;4	`           > 78 82 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026009341660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000026009347B30, 16 bytes long.
 Data: <P&#130;4	`           > 50 82 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026009348250, 992 bytes long.
 Data: <0{4	`   ` 4	`   > 30 7B 34 09 60 02 00 00 60 16 34 09 60 02 00 00 
{99} normal block at 0x00000260093418A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002600933FA60, 16 bytes long.
 Data: <&#160;04	`           > A0 30 34 09 60 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000260093430A0, 40 bytes long.
 Data: <`&#250;3	`   &#160; 4	`   > 60 FA 33 09 60 02 00 00 A0 18 34 09 60 02 00 00 
{76} normal block at 0x000002600933F470, 16 bytes long.
 Data: < &#234;]E&#246;           > 80 EA 5D 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002600933F010, 16 bytes long.
 Data: <@&#233;]E&#246;           > 40 E9 5D 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002600933F970, 16 bytes long.
 Data: <&#248;WZE&#246;           > F8 57 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002600933F100, 16 bytes long.
 Data: <&#216;WZE&#246;           > D8 57 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002600933F600, 16 bytes long.
 Data: <P ZE&#246;           > 50 04 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002600933F8D0, 16 bytes long.
 Data: <0 ZE&#246;           > 30 04 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002600933F5B0, 16 bytes long.
 Data: <&#224; ZE&#246;           > E0 02 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002600933F6F0, 16 bytes long.
 Data: <  ZE&#246;           > 10 04 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002600933EED0, 16 bytes long.
 Data: <p ZE&#246;           > 70 04 5A 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002600933FA10, 16 bytes long.
 Data: < &#192;XE&#246;           > 18 C0 58 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra