Task 38687280

Name test_649-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND5809_0
Workunit 31628674
Created 28 Oct 2026, 6:55:41 UTC
Sent 28 Oct 2026, 6:55:46 UTC
Report deadline 2 Nov 2026, 6:55:46 UTC
Received 28 Oct 2026, 7:49:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 53 min 29 sec
CPU time 51 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,534.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.53 MB
Peak swap size 9.74 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:57:25 (5796): wrapper (7.9.26016): starting
07:57:25 (5796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
07:57:26 (5796): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:57:26 (5796): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:49:27 (5796): C:/Windows/system32/cmd.exe exited; CPU time 3119.093750
08:49:27 (5796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 56338605 bytes.
Dumping objects ->
{3835618} normal block at 0x000002462B7294A0, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835607} normal block at 0x0000024629AC45A0, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835596} normal block at 0x0000024629AC4530, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835585} normal block at 0x0000024629AC44C0, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835574} normal block at 0x0000024629AC4450, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x000002462B72A920, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835532} normal block at 0x000002462B73E200, 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) : {3835529} normal block at 0x0000024629ABE420, 8 bytes long.
 Data: <  &#168;)F   > 00 00 A8 29 46 02 00 00 
{3834720} normal block at 0x000002462B73DA70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024629ABE560, 8 bytes long.
 Data: < &#215;&#170;)F   > 80 D7 AA 29 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024629AC01C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024629AB57D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024629AC4960, 16 bytes long.
 Data: <X[&#172;)F           > 58 5B AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024629AC5180, 16 bytes long.
 Data: <0[&#172;)F           > 30 5B AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024629ABF550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024629AC4EB0, 16 bytes long.
 Data: < [&#172;)F           > 08 5B AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024629AC54A0, 16 bytes long.
 Data: <&#224;Z&#172;)F           > E0 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024629AC4E60, 16 bytes long.
 Data: <&#184;Z&#172;)F           > B8 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024629AC4AF0, 16 bytes long.
 Data: < Z&#172;)F           > 90 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024629AC4370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024629AC53B0, 16 bytes long.
 Data: <H&#230;&#170;)F           > 48 E6 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024629ABF130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024629AC4E10, 16 bytes long.
 Data: < &#230;&#170;)F           > 20 E6 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024629AC4FA0, 16 bytes long.
 Data: <&#248;&#229;&#170;)F           > F8 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024629AC4870, 16 bytes long.
 Data: <&#208;&#229;&#170;)F           > D0 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024629AC5360, 16 bytes long.
 Data: <&#168;&#229;&#170;)F           > A8 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024629AC4CD0, 16 bytes long.
 Data: < &#229;&#170;)F           > 80 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024629AC57C0, 16 bytes long.
 Data: <X&#229;&#170;)F           > 58 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024629ABF3D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024629AC5400, 16 bytes long.
 Data: <0&#229;&#170;)F           > 30 E5 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024629AAE530, 320 bytes long.
 Data: < T&#172;)F   &#208;&#243;&#171;)F   > 00 54 AC 29 46 02 00 00 D0 F3 AB 29 46 02 00 00 
{275} normal block at 0x0000024629AC4C80, 16 bytes long.
 Data: <pZ&#172;)F           > 70 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024629AC4C30, 16 bytes long.
 Data: <HZ&#172;)F           > 48 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024629ABED70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024629AC5090, 16 bytes long.
 Data: < Z&#172;)F           > 20 5A AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024629ABEE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024629AC4FF0, 16 bytes long.
 Data: <hY&#172;)F           > 68 59 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024629AC5130, 16 bytes long.
 Data: <@Y&#172;)F           > 40 59 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024629AC4AA0, 16 bytes long.
 Data: < Y&#172;)F           > 18 59 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024629AC4BE0, 16 bytes long.
 Data: <&#240;X&#172;)F           > F0 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024629AC4910, 16 bytes long.
 Data: <&#200;X&#172;)F           > C8 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024629AC48C0, 16 bytes long.
 Data: <&#160;X&#172;)F           > A0 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024629AC52C0, 16 bytes long.
 Data: < F&#172;)F           > 10 46 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024629AC4610, 40 bytes long.
 Data: <&#192;R&#172;)F    &#169;r+F   > C0 52 AC 29 46 02 00 00 20 A9 72 2B 46 02 00 00 
{261} normal block at 0x0000024629AC5310, 16 bytes long.
 Data: < X&#172;)F           > 80 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024629AC4DC0, 16 bytes long.
 Data: <XX&#172;)F           > 58 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024629ABFAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024629AC5450, 16 bytes long.
 Data: <0X&#172;)F           > 30 58 AC 29 46 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024629AC5830, 992 bytes long.
 Data: <PT&#172;)F   &#240;&#250;&#171;)F   > 50 54 AC 29 46 02 00 00 F0 FA AB 29 46 02 00 00 
{93} normal block at 0x0000024629ABF970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024629ABE380, 16 bytes long.
 Data: <&#224;&#210;&#170;)F           > E0 D2 AA 29 46 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024629AAD2E0, 40 bytes long.
 Data: < &#227;&#171;)F   p&#249;&#171;)F   > 80 E3 AB 29 46 02 00 00 70 F9 AB 29 46 02 00 00 
{70} normal block at 0x0000024629ABEAB0, 16 bytes long.
 Data: < &#234;&#239; &#246;           > 80 EA EF 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024629ABDFC0, 16 bytes long.
 Data: <@&#233;&#239; &#246;           > 40 E9 EF 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024629ABEA60, 16 bytes long.
 Data: <&#248;W&#236; &#246;           > F8 57 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024629ABE920, 16 bytes long.
 Data: <&#216;W&#236; &#246;           > D8 57 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024629ABE010, 16 bytes long.
 Data: <P &#236; &#246;           > 50 04 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024629ABE240, 16 bytes long.
 Data: <0 &#236; &#246;           > 30 04 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024629ABDF70, 16 bytes long.
 Data: <&#224; &#236; &#246;           > E0 02 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024629ABE6A0, 16 bytes long.
 Data: <  &#236; &#246;           > 10 04 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024629ABE1F0, 16 bytes long.
 Data: <p &#236; &#246;           > 70 04 EC 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024629ABDED0, 16 bytes long.
 Data: < &#192;&#234; &#246;           > 18 C0 EA 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra