Task 38675302

Name test_231-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7101_0
Workunit 31617280
Created 26 Oct 2026, 7:53:09 UTC
Sent 26 Oct 2026, 7:53:18 UTC
Report deadline 31 Oct 2026, 7:53:18 UTC
Received 26 Oct 2026, 9:56:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 41 min 2 sec
CPU time 39 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.86 MB
Peak swap size 11.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:14:11 (17364): wrapper (7.9.26016): starting
11:14:11 (17364): 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
11:14:13 (17364): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:14:13 (17364): 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 'E:\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 'E:\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
11:54:31 (17364): C:/Windows/system32/cmd.exe exited; CPU time 2391.796875
11:54:31 (17364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 36123271 bytes.
Dumping objects ->
{3835234} normal block at 0x0000023C74307380, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000023C74306E40, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000023C743069E0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000023C74307070, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000023C74306EB0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000023C742AB5C0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000023C726DE0C0, 160 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) : {3835145} normal block at 0x0000023C725F6820, 8 bytes long.
 Data: <  \r<   > 00 00 5C 72 3C 02 00 00 
{3834544} normal block at 0x0000023C726DDC60, 160 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 0x0000023C725F6D70, 8 bytes long.
 Data: <&#192;&#195;er<   > C0 C3 65 72 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023C725FFDE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C725EA750, 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 0x0000023C72601140, 16 bytes long.
 Data: <h5`r<           > 68 35 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C72601690, 16 bytes long.
 Data: <@5`r<           > 40 35 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C725FC440, 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 0x0000023C72601550, 16 bytes long.
 Data: < 5`r<           > 18 35 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023C726015A0, 16 bytes long.
 Data: <&#240;4`r<           > F0 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023C726018C0, 16 bytes long.
 Data: <&#200;4`r<           > C8 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C72601000, 16 bytes long.
 Data: <&#160;4`r<           > A0 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C725FB480, 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 0x0000023C72601B90, 16 bytes long.
 Data: <&#232;&#192;_r<           > E8 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C725FC500, 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 0x0000023C72601640, 16 bytes long.
 Data: <&#192;&#192;_r<           > C0 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C72600FB0, 16 bytes long.
 Data: < &#192;_r<           > 98 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023C726019B0, 16 bytes long.
 Data: <p&#192;_r<           > 70 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C72601320, 16 bytes long.
 Data: <H&#192;_r<           > 48 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023C726010F0, 16 bytes long.
 Data: < &#192;_r<           > 20 C0 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C726011E0, 16 bytes long.
 Data: <&#248;&#191;_r<           > F8 BF 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C725FCC80, 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 0x0000023C72601500, 16 bytes long.
 Data: <&#208;&#191;_r<           > D0 BF 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C725FBFD0, 320 bytes long.
 Data: <  `r<    &#204;_r<   > 00 15 60 72 3C 02 00 00 80 CC 5F 72 3C 02 00 00 
{269} normal block at 0x0000023C72601B40, 16 bytes long.
 Data: < 4`r<           > 80 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C72601A00, 16 bytes long.
 Data: <X4`r<           > 58 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C725FD220, 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 0x0000023C72601730, 16 bytes long.
 Data: <04`r<           > 30 34 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C725FCEC0, 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 0x0000023C72601780, 16 bytes long.
 Data: <x3`r<           > 78 33 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C72601370, 16 bytes long.
 Data: <P3`r<           > 50 33 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023C72601C80, 16 bytes long.
 Data: <(3`r<           > 28 33 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C72601410, 16 bytes long.
 Data: < 3`r<           > 00 33 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C72600EC0, 16 bytes long.
 Data: <&#216;2`r<           > D8 32 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023C726013C0, 16 bytes long.
 Data: <&#176;2`r<           > B0 32 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023C72600E70, 16 bytes long.
 Data: <`&#174;_r<           > 60 AE 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023C725FAE60, 40 bytes long.
 Data: <p `r<   &#192;&#181;*t<   > 70 0E 60 72 3C 02 00 00 C0 B5 2A 74 3C 02 00 00 
{255} normal block at 0x0000023C72600F10, 16 bytes long.
 Data: < 2`r<           > 90 32 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023C72601870, 16 bytes long.
 Data: <h2`r<           > 68 32 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023C725FD160, 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 0x0000023C726015F0, 16 bytes long.
 Data: <@2`r<           > 40 32 60 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023C72603240, 992 bytes long.
 Data: <&#240; `r<   `&#209;_r<   > F0 15 60 72 3C 02 00 00 60 D1 5F 72 3C 02 00 00 
{87} normal block at 0x0000023C725FD340, 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 0x0000023C725F64B0, 16 bytes long.
 Data: <`&#181;_r<           > 60 B5 5F 72 3C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023C725FB560, 40 bytes long.
 Data: <&#176;d_r<   @&#211;_r<   > B0 64 5F 72 3C 02 00 00 40 D3 5F 72 3C 02 00 00 
{64} normal block at 0x0000023C725F6A50, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C725F6A00, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C725F7040, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C725F6AA0, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023C725F6410, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023C725F6370, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023C725F67D0, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023C725F6AF0, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023C725F6780, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023C725F6FF0, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra