Task 38698968

Name test_280-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND5686_0
Workunit 31639425
Created 3 Nov 2026, 8:52:12 UTC
Sent 3 Nov 2026, 8:52:13 UTC
Report deadline 8 Nov 2026, 8:52:13 UTC
Received 3 Nov 2026, 9:52:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 52 min 54 sec
CPU time 51 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.57 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:59:17 (46096): wrapper (7.9.26016): starting
00:59:17 (46096): 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
00:59:18 (46096): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:59:18 (46096): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:51:25 (46096): C:/Windows/system32/cmd.exe exited; CPU time 3082.093750
01:51:25 (46096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 103096197 bytes.
Dumping objects ->
{3835638} normal block at 0x000001DAA6A00020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001DAA6A00B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835616} normal block at 0x000001DAA6A00090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835605} normal block at 0x000001DAA6A005D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x000001DAA6A00560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835563} normal block at 0x000001DAA69FEC70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x000001DAA8673490, 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) : {3835549} normal block at 0x000001DAA69CDE60, 8 bytes long.
 Data: <  &#214;&#166;&#218;   > 00 00 D6 A6 DA 01 00 00 
{3834742} normal block at 0x000001DAA8673330, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x000001DAA69CE590, 8 bytes long.
 Data: <@ n&#168;&#218;   > 40 90 6E A8 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001DAA69D3BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x000001DAA69CA0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x000001DAA69D9E20, 16 bytes long.
 Data: <h&#171; &#166;&#218;           > 68 AB 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001DAA69DA640, 16 bytes long.
 Data: <@&#171; &#166;&#218;           > 40 AB 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001DAA69D5E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x000001DAA69DA3C0, 16 bytes long.
 Data: < &#171; &#166;&#218;           > 18 AB 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DAA69D9A10, 16 bytes long.
 Data: <&#240;&#170; &#166;&#218;           > F0 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DAA69D9E70, 16 bytes long.
 Data: <&#200;&#170; &#166;&#218;           > C8 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DAA69D9D30, 16 bytes long.
 Data: <&#160;&#170; &#166;&#218;           > A0 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DAA69D8500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x000001DAA69DA4B0, 16 bytes long.
 Data: <XR &#166;&#218;           > 58 52 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DAA69D5940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x000001DAA69DA460, 16 bytes long.
 Data: <0R &#166;&#218;           > 30 52 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DAA69D9CE0, 16 bytes long.
 Data: < R &#166;&#218;           > 08 52 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DAA69D99C0, 16 bytes long.
 Data: <&#224;Q &#166;&#218;           > E0 51 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAA69D9C90, 16 bytes long.
 Data: <&#184;Q &#166;&#218;           > B8 51 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DAA69DA370, 16 bytes long.
 Data: < Q &#166;&#218;           > 90 51 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DAA69DA320, 16 bytes long.
 Data: <hQ &#166;&#218;           > 68 51 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DAA69D6000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x000001DAA69D9BF0, 16 bytes long.
 Data: <@Q &#166;&#218;           > 40 51 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DAA69D5140, 320 bytes long.
 Data: <&#240;&#155; &#166;&#218;    ` &#166;&#218;   > F0 9B 9D A6 DA 01 00 00 00 60 9D A6 DA 01 00 00 
{289} normal block at 0x000001DAA69D9C40, 16 bytes long.
 Data: < &#170; &#166;&#218;           > 80 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DAA69D9970, 16 bytes long.
 Data: <X&#170; &#166;&#218;           > 58 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DAA69D6240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x000001DAA69DA780, 16 bytes long.
 Data: <0&#170; &#166;&#218;           > 30 AA 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DAA69D5820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x000001DAA69D9B50, 16 bytes long.
 Data: <x&#169; &#166;&#218;           > 78 A9 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAA69DA1E0, 16 bytes long.
 Data: <P&#169; &#166;&#218;           > 50 A9 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAA69D9D80, 16 bytes long.
 Data: <(&#169; &#166;&#218;           > 28 A9 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAA69DA0F0, 16 bytes long.
 Data: < &#169; &#166;&#218;           > 00 A9 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAA69D9BA0, 16 bytes long.
 Data: <&#216;&#168; &#166;&#218;           > D8 A8 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DAA69DA230, 16 bytes long.
 Data: <&#176;&#168; &#166;&#218;           > B0 A8 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAA69DA2D0, 16 bytes long.
 Data: <`&#130; &#166;&#218;           > 60 82 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DAA69D8260, 40 bytes long.
 Data: <&#208;&#162; &#166;&#218;   p&#236;&#159;&#166;&#218;   > D0 A2 9D A6 DA 01 00 00 70 EC 9F A6 DA 01 00 00 
{275} normal block at 0x000001DAA69D9920, 16 bytes long.
 Data: < &#168; &#166;&#218;           > 90 A8 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DAA69D9DD0, 16 bytes long.
 Data: <h&#168; &#166;&#218;           > 68 A8 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DAA69D61E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x000001DAA69D9F10, 16 bytes long.
 Data: <@&#168; &#166;&#218;           > 40 A8 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DAA69DA840, 992 bytes long.
 Data: < &#159; &#166;&#218;   &#224;a &#166;&#218;   > 10 9F 9D A6 DA 01 00 00 E0 61 9D A6 DA 01 00 00 
{107} normal block at 0x000001DAA69D5E80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x000001DAA69CE400, 16 bytes long.
 Data: <&#160;  &#166;&#218;           > A0 80 9D A6 DA 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000001DAA69D80A0, 40 bytes long.
 Data: < &#228;&#156;&#166;&#218;    ^ &#166;&#218;   > 00 E4 9C A6 DA 01 00 00 80 5E 9D A6 DA 01 00 00 
{84} normal block at 0x000001DAA69CE6D0, 16 bytes long.
 Data: < &#234;@D&#246;           > 80 EA 40 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DAA69CE900, 16 bytes long.
 Data: <@&#233;@D&#246;           > 40 E9 40 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DAA69CE2C0, 16 bytes long.
 Data: <&#248;W=D&#246;           > F8 57 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001DAA69CE0E0, 16 bytes long.
 Data: <&#216;W=D&#246;           > D8 57 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DAA69CDB40, 16 bytes long.
 Data: <P =D&#246;           > 50 04 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DAA69CDDC0, 16 bytes long.
 Data: <0 =D&#246;           > 30 04 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DAA69CE4A0, 16 bytes long.
 Data: <&#224; =D&#246;           > E0 02 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DAA69CE540, 16 bytes long.
 Data: <  =D&#246;           > 10 04 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DAA69CE860, 16 bytes long.
 Data: <p =D&#246;           > 70 04 3D 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DAA69CE450, 16 bytes long.
 Data: < &#192;;D&#246;           > 18 C0 3B 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra