Task 38661993

Name test_1528-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5252_0
Workunit 31605359
Created 24 Oct 2026, 16:39:26 UTC
Sent 24 Oct 2026, 16:48:08 UTC
Report deadline 29 Oct 2026, 16:48:08 UTC
Received 24 Oct 2026, 18:40:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 42 min 48 sec
CPU time 33 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,172.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.09 MB
Peak swap size 3.90 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:55:45 (38232): wrapper (7.9.26016): starting
17:55:45 (38232): 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
17:55:49 (38232): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:55:49 (38232): 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
18:36:00 (38232): C:/Windows/system32/cmd.exe exited; CPU time 2028.125000
18:36:00 (38232): 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: 66716717 bytes.
Dumping objects ->
{3835267} normal block at 0x000001C218580380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001C218580A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001C2185811F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x000001C218581180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001C218581030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x000001C21A2D1F80, 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) : {3835179} normal block at 0x000001C21A286510, 8 bytes long.
 Data: <  &#248; &#194;   > 00 00 F8 19 C2 01 00 00 
{3833969} normal block at 0x000001C21A286A10, 8 bytes long.
 Data: <@&#134;. &#194;   > 40 86 2E 1A C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C21854CE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C218546100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C21855AC30, 16 bytes long.
 Data: <H&#225;U &#194;           > 48 E1 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C21855AD70, 16 bytes long.
 Data: < &#225;U &#194;           > 20 E1 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C218556710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C21855A8C0, 16 bytes long.
 Data: <&#248;&#224;U &#194;           > F8 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C21855A640, 16 bytes long.
 Data: <&#208;&#224;U &#194;           > D0 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C21855A870, 16 bytes long.
 Data: <&#168;&#224;U &#194;           > A8 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C21855A4B0, 16 bytes long.
 Data: < &#224;U &#194;           > 80 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C218558250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C21855A460, 16 bytes long.
 Data: <X&#219;U &#194;           > 58 DB 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C2185566B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C21855A3C0, 16 bytes long.
 Data: <0&#219;U &#194;           > 30 DB 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C21855A280, 16 bytes long.
 Data: < &#219;U &#194;           > 08 DB 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C21855ABE0, 16 bytes long.
 Data: <&#224;&#218;U &#194;           > E0 DA 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C21855A820, 16 bytes long.
 Data: <&#184;&#218;U &#194;           > B8 DA 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C21855A190, 16 bytes long.
 Data: < &#218;U &#194;           > 90 DA 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C21855A320, 16 bytes long.
 Data: <h&#218;U &#194;           > 68 DA 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2185564D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C21855A0A0, 16 bytes long.
 Data: <@&#218;U &#194;           > 40 DA 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C21855DA40, 320 bytes long.
 Data: <&#160;&#160;U &#194;   &#208;dU &#194;   > A0 A0 55 18 C2 01 00 00 D0 64 55 18 C2 01 00 00 
{280} normal block at 0x000001C21855AEB0, 16 bytes long.
 Data: <`&#224;U &#194;           > 60 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C21855A500, 16 bytes long.
 Data: <8&#224;U &#194;           > 38 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2185560B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C21855A140, 16 bytes long.
 Data: < &#224;U &#194;           > 10 E0 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2185562F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C21855A0F0, 16 bytes long.
 Data: <X&#223;U &#194;           > 58 DF 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C21855A410, 16 bytes long.
 Data: <0&#223;U &#194;           > 30 DF 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C21855A2D0, 16 bytes long.
 Data: < &#223;U &#194;           > 08 DF 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C21855A050, 16 bytes long.
 Data: <&#224;&#222;U &#194;           > E0 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C21855A730, 16 bytes long.
 Data: <&#184;&#222;U &#194;           > B8 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C21855A230, 16 bytes long.
 Data: < &#222;U &#194;           > 90 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C21855AAA0, 16 bytes long.
 Data: <&#176; U &#194;           > B0 7F 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C218557FB0, 40 bytes long.
 Data: <&#160;&#170;U &#194;     - &#194;   > A0 AA 55 18 C2 01 00 00 80 1F 2D 1A C2 01 00 00 
{266} normal block at 0x000001C21855AA50, 16 bytes long.
 Data: <p&#222;U &#194;           > 70 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C21855A5F0, 16 bytes long.
 Data: <H&#222;U &#194;           > 48 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2185561D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C21855AAF0, 16 bytes long.
 Data: < &#222;U &#194;           > 20 DE 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C21855DE20, 992 bytes long.
 Data: <&#240;&#170;U &#194;   &#208;aU &#194;   > F0 AA 55 18 C2 01 00 00 D0 61 55 18 C2 01 00 00 
{98} normal block at 0x000001C218556530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C21855AE10, 16 bytes long.
 Data: <  U &#194;           > 90 80 55 18 C2 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C218558090, 40 bytes long.
 Data: < &#174;U &#194;   0eU &#194;   > 10 AE 55 18 C2 01 00 00 30 65 55 18 C2 01 00 00 
{75} normal block at 0x000001C21855AE60, 16 bytes long.
 Data: < &#234;&#181;&#138;&#246;           > 80 EA B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C21854DB60, 16 bytes long.
 Data: <@&#233;&#181;&#138;&#246;           > 40 E9 B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C21854DA70, 16 bytes long.
 Data: <&#248;W&#178;&#138;&#246;           > F8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C21854DA20, 16 bytes long.
 Data: <&#216;W&#178;&#138;&#246;           > D8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C21854D9D0, 16 bytes long.
 Data: <P &#178;&#138;&#246;           > 50 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C21854D7F0, 16 bytes long.
 Data: <0 &#178;&#138;&#246;           > 30 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C21854D980, 16 bytes long.
 Data: <&#224; &#178;&#138;&#246;           > E0 02 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C21854D7A0, 16 bytes long.
 Data: <  &#178;&#138;&#246;           > 10 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C21854D750, 16 bytes long.
 Data: <p &#178;&#138;&#246;           > 70 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C21854D930, 16 bytes long.
 Data: < &#192;&#176;&#138;&#246;           > 18 C0 B0 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra