Task 38663210

Name test_1582-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0430_0
Workunit 31606433
Created 24 Oct 2026, 21:32:30 UTC
Sent 24 Oct 2026, 21:32:36 UTC
Report deadline 29 Oct 2026, 21:32:36 UTC
Received 24 Oct 2026, 22:28:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 22 min 5 sec
CPU time 20 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.24 MB
Peak swap size 8.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:05:50 (3296): wrapper (7.9.26016): starting
18:05:50 (3296): 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
18:05:51 (3296): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:51 (3296): 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
18:27:12 (3296): C:/Windows/system32/cmd.exe exited; CPU time 1253.062500
18:27:12 (3296): 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: 24632275 bytes.
Dumping objects ->
{3835219} normal block at 0x000001C97DE852F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001C97DE85980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001C97DE85670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001C97DE85590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001C97DE85910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001C97FBD95B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001C97FBEF000, 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) : {3835130} normal block at 0x000001C97DE7EE80, 8 bytes long.
 Data: <  &#227;}&#201;   > 00 00 E3 7D C9 01 00 00 
{3834528} normal block at 0x000001C97FBEF630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001C97DE7F740, 8 bytes long.
 Data: <0L&#232;}&#201;   > 30 4C E8 7D C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001C97DE813E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C97DE6F8E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001C97DE86690, 16 bytes long.
 Data: <(o&#232;}&#201;           > 28 6F E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C97DE86550, 16 bytes long.
 Data: < o&#232;}&#201;           > 00 6F E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C97DE7FE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001C97DE86280, 16 bytes long.
 Data: <&#216;n&#232;}&#201;           > D8 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C97DE86A00, 16 bytes long.
 Data: <&#176;n&#232;}&#201;           > B0 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C97DE86140, 16 bytes long.
 Data: < n&#232;}&#201;           > 88 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C97DE86820, 16 bytes long.
 Data: <`n&#232;}&#201;           > 60 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C97DE85750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001C97DE85CE0, 16 bytes long.
 Data: <&#248;&#231;&#231;}&#201;           > F8 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C97DE806D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001C97DE86320, 16 bytes long.
 Data: <&#208;&#231;&#231;}&#201;           > D0 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C97DE86500, 16 bytes long.
 Data: <&#168;&#231;&#231;}&#201;           > A8 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C97DE85C90, 16 bytes long.
 Data: < &#231;&#231;}&#201;           > 80 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C97DE86780, 16 bytes long.
 Data: <X&#231;&#231;}&#201;           > 58 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C97DE864B0, 16 bytes long.
 Data: <0&#231;&#231;}&#201;           > 30 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C97DE85D30, 16 bytes long.
 Data: < &#231;&#231;}&#201;           > 08 E7 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C97DE7FC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001C97DE865A0, 16 bytes long.
 Data: <&#224;&#230;&#231;}&#201;           > E0 E6 E7 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C97DE7E6E0, 320 bytes long.
 Data: <&#160;e&#232;}&#201;   P&#252;&#231;}&#201;   > A0 65 E8 7D C9 01 00 00 50 FC E7 7D C9 01 00 00 
{269} normal block at 0x000001C97DE85EC0, 16 bytes long.
 Data: <@n&#232;}&#201;           > 40 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C97DE86410, 16 bytes long.
 Data: < n&#232;}&#201;           > 18 6E E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C97DE80430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001C97DE860F0, 16 bytes long.
 Data: <&#240;m&#232;}&#201;           > F0 6D E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C97DE805B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001C97DE85E70, 16 bytes long.
 Data: <8m&#232;}&#201;           > 38 6D E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C97DE867D0, 16 bytes long.
 Data: < m&#232;}&#201;           > 10 6D E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C97DE86460, 16 bytes long.
 Data: <&#232;l&#232;}&#201;           > E8 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C97DE86230, 16 bytes long.
 Data: <&#192;l&#232;}&#201;           > C0 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C97DE86000, 16 bytes long.
 Data: < l&#232;}&#201;           > 98 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C97DE860A0, 16 bytes long.
 Data: <pl&#232;}&#201;           > 70 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C97DE85FB0, 16 bytes long.
 Data: <&#208;S&#232;}&#201;           > D0 53 E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C97DE853D0, 40 bytes long.
 Data: <&#176;_&#232;}&#201;   &#176;&#149;&#189; &#201;   > B0 5F E8 7D C9 01 00 00 B0 95 BD 7F C9 01 00 00 
{255} normal block at 0x000001C97DE86960, 16 bytes long.
 Data: <Pl&#232;}&#201;           > 50 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C97DE863C0, 16 bytes long.
 Data: <(l&#232;}&#201;           > 28 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C97DE801F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001C97DE86190, 16 bytes long.
 Data: < l&#232;}&#201;           > 00 6C E8 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001C97DE86C00, 992 bytes long.
 Data: < a&#232;}&#201;   &#240; &#232;}&#201;   > 90 61 E8 7D C9 01 00 00 F0 01 E8 7D C9 01 00 00 
{87} normal block at 0x000001C97DE80730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001C97DE7F920, 16 bytes long.
 Data: <&#192;&#225;&#230;}&#201;           > C0 E1 E6 7D C9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001C97DE6E1C0, 40 bytes long.
 Data: < &#249;&#231;}&#201;   0 &#232;}&#201;   > 20 F9 E7 7D C9 01 00 00 30 07 E8 7D C9 01 00 00 
{64} normal block at 0x000001C97DE7F600, 16 bytes long.
 Data: < &#234;&#181;1&#247;           > 80 EA B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C97DE7EDE0, 16 bytes long.
 Data: <@&#233;&#181;1&#247;           > 40 E9 B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C97DE7EAC0, 16 bytes long.
 Data: <&#248;W&#178;1&#247;           > F8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C97DE7EFC0, 16 bytes long.
 Data: <&#216;W&#178;1&#247;           > D8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C97DE7F510, 16 bytes long.
 Data: <P &#178;1&#247;           > 50 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C97DE7ED90, 16 bytes long.
 Data: <0 &#178;1&#247;           > 30 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C97DE7F8D0, 16 bytes long.
 Data: <&#224; &#178;1&#247;           > E0 02 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C97DE7EF70, 16 bytes long.
 Data: <  &#178;1&#247;           > 10 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C97DE7F880, 16 bytes long.
 Data: <p &#178;1&#247;           > 70 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C97DE7F240, 16 bytes long.
 Data: < &#192;&#176;1&#247;           > 18 C0 B0 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra