Task 38667966

Name test_655-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND9370_0
Workunit 31610534
Created 25 Oct 2026, 10:09:05 UTC
Sent 25 Oct 2026, 10:09:09 UTC
Report deadline 30 Oct 2026, 10:09:09 UTC
Received 25 Oct 2026, 10:34:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643201
Run time 19 min 48 sec
CPU time 19 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,192.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.38 MB
Peak swap size 5.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:11:39 (23900): wrapper (7.9.26016): starting
11:11:39 (23900): 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
11:11:40 (23900): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:11:40 (23900): 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
11:33:30 (23900): C:/Windows/system32/cmd.exe exited; CPU time 1188.343750
11:33:30 (23900): 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: 24664383 bytes.
Dumping objects ->
{3835256} normal block at 0x0000023B86C6E9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000023B85056B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000023B85056A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x0000023B85056CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000023B85056960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000023B86CB6A30, 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) : {3835168} normal block at 0x0000023B85051EF0, 8 bytes long.
 Data: <  F&#133;;   > 00 00 46 85 3B 02 00 00 
{3833957} normal block at 0x0000023B85051EA0, 8 bytes long.
 Data: <p_ &#133;;   > 70 5F 05 85 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023B850480D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B85049400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023B85057420, 16 bytes long.
 Data: <   &#133;;           > 18 88 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B85057FB0, 16 bytes long.
 Data: <&#240;&#135; &#133;;           > F0 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023B85052D90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023B85057D30, 16 bytes long.
 Data: <&#200;&#135; &#133;;           > C8 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B850578D0, 16 bytes long.
 Data: <&#160;&#135; &#133;;           > A0 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B85057F10, 16 bytes long.
 Data: <x&#135; &#133;;           > 78 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B85057830, 16 bytes long.
 Data: <P&#135; &#133;;           > 50 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B850568F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023B85057BA0, 16 bytes long.
 Data: < p &#133;;           > 08 70 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B85052DF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023B85057920, 16 bytes long.
 Data: <&#224;o &#133;;           > E0 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B85058280, 16 bytes long.
 Data: <&#184;o &#133;;           > B8 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B85057B50, 16 bytes long.
 Data: < o &#133;;           > 90 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B85057740, 16 bytes long.
 Data: <ho &#133;;           > 68 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B850575B0, 16 bytes long.
 Data: <@o &#133;;           > 40 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B85057D80, 16 bytes long.
 Data: < o &#133;;           > 18 6F 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B85053330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023B85057EC0, 16 bytes long.
 Data: <&#240;n &#133;;           > F0 6E 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B85056EF0, 320 bytes long.
 Data: <&#192;~ &#133;;   03 &#133;;   > C0 7E 05 85 3B 02 00 00 30 33 05 85 3B 02 00 00 
{274} normal block at 0x0000023B85057B00, 16 bytes long.
 Data: <0&#135; &#133;;           > 30 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B85057CE0, 16 bytes long.
 Data: < &#135; &#133;;           > 08 87 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B85053090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023B85057AB0, 16 bytes long.
 Data: <&#224;&#134; &#133;;           > E0 86 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B85052F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023B85057A60, 16 bytes long.
 Data: <(&#134; &#133;;           > 28 86 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B85058230, 16 bytes long.
 Data: < &#134; &#133;;           > 00 86 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B850577E0, 16 bytes long.
 Data: <&#216;&#133; &#133;;           > D8 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B850576F0, 16 bytes long.
 Data: <&#176;&#133; &#133;;           > B0 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B85057560, 16 bytes long.
 Data: < &#133; &#133;;           > 88 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B85057380, 16 bytes long.
 Data: <`&#133; &#133;;           > 60 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B850576A0, 16 bytes long.
 Data: < k &#133;;           > 90 6B 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B85056B90, 40 bytes long.
 Data: <&#160;v &#133;;   0j&#203;&#134;;   > A0 76 05 85 3B 02 00 00 30 6A CB 86 3B 02 00 00 
{260} normal block at 0x0000023B85057600, 16 bytes long.
 Data: <@&#133; &#133;;           > 40 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B850573D0, 16 bytes long.
 Data: < &#133; &#133;;           > 18 85 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B85052EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023B85057650, 16 bytes long.
 Data: <&#240;&#132; &#133;;           > F0 84 05 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B850584F0, 992 bytes long.
 Data: <Pv &#133;;   &#176;. &#133;;   > 50 76 05 85 3B 02 00 00 B0 2E 05 85 3B 02 00 00 
{92} normal block at 0x0000023B85052970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023B85052260, 16 bytes long.
 Data: < &#226; &#133;;           > 20 E2 03 85 3B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023B8503E220, 40 bytes long.
 Data: <`" &#133;;   p) &#133;;   > 60 22 05 85 3B 02 00 00 70 29 05 85 3B 02 00 00 
{69} normal block at 0x0000023B85052210, 16 bytes long.
 Data: < &#234;F7&#247;           > 80 EA 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023B85051D10, 16 bytes long.
 Data: <@&#233;F7&#247;           > 40 E9 46 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023B85051A90, 16 bytes long.
 Data: <&#248;WC7&#247;           > F8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023B85052170, 16 bytes long.
 Data: <&#216;WC7&#247;           > D8 57 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B850520D0, 16 bytes long.
 Data: <P C7&#247;           > 50 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B85051BD0, 16 bytes long.
 Data: <0 C7&#247;           > 30 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B850518B0, 16 bytes long.
 Data: <&#224; C7&#247;           > E0 02 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B85051C20, 16 bytes long.
 Data: <  C7&#247;           > 10 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B85052030, 16 bytes long.
 Data: <p C7&#247;           > 70 04 43 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B85051860, 16 bytes long.
 Data: < &#192;A7&#247;           > 18 C0 41 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra