Task 38653841

Name test_731-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND9278_1
Workunit 31597652
Created 24 Oct 2026, 6:16:26 UTC
Sent 24 Oct 2026, 6:19:26 UTC
Report deadline 29 Oct 2026, 6:19:26 UTC
Received 24 Oct 2026, 7:33:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593343
Run time 1 hours 0 min 33 sec
CPU time 57 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.25 MB
Peak swap size 5.24 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:33:22 (44940): wrapper (7.9.26016): starting
15:33:22 (44940): 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
15:33:23 (44940): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:33:23 (44940): 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
16:31:45 (44940): C:/Windows/system32/cmd.exe exited; CPU time 3445.703125
16:31:45 (44940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 74374901 bytes.
Dumping objects ->
{3835621} normal block at 0x000002894DD31410, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000002894DD31480, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000002894DD31250, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000002894DD31100, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002894DD30D10, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000002894E28AC60, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002894E2C3D30, 135 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) : {3835532} normal block at 0x000002894C16C530, 8 bytes long.
 Data: <   L    > 00 00 11 4C 89 02 00 00 
{3834786} normal block at 0x000002894E2C3B90, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834053} normal block at 0x000002894C16C440, 8 bytes long.
 Data: <&#208;J,N    > D0 4A 2C 4E 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002894C173380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002894C169970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002894C17E420, 16 bytes long.
 Data: <&#168;  L            > A8 F2 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002894C17E4C0, 16 bytes long.
 Data: <   L            > 80 F2 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002894C179100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002894C17EA60, 16 bytes long.
 Data: <X  L            > 58 F2 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002894C17E3D0, 16 bytes long.
 Data: <0  L            > 30 F2 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002894C17E380, 16 bytes long.
 Data: <   L            > 08 F2 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002894C17EC40, 16 bytes long.
 Data: <   L            > E0 F1 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002894C17A7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002894C17E330, 16 bytes long.
 Data: <H&#179; L            > 48 B3 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002894C178A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002894C17E650, 16 bytes long.
 Data: < &#179; L            > 20 B3 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002894C17ED80, 16 bytes long.
 Data: < &#178; L            > F8 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002894C17E6F0, 16 bytes long.
 Data: <&#208;&#178; L            > D0 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002894C17E2E0, 16 bytes long.
 Data: <&#168;&#178; L            > A8 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002894C17EA10, 16 bytes long.
 Data: < &#178; L            > 80 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002894C17E970, 16 bytes long.
 Data: <X&#178; L            > 58 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002894C178860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002894C17E920, 16 bytes long.
 Data: <0&#178; L            > 30 B2 16 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002894C16B230, 320 bytes long.
 Data: <   L    `  L    > 20 E9 17 4C 89 02 00 00 60 88 17 4C 89 02 00 00 
{275} normal block at 0x000002894C17E1F0, 16 bytes long.
 Data: <&#192;  L            > C0 F1 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002894C17E060, 16 bytes long.
 Data: <   L            > 98 F1 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002894C1787A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002894C17E880, 16 bytes long.
 Data: <p  L            > 70 F1 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002894C1796A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002894C17E290, 16 bytes long.
 Data: <&#184;  L            > B8 F0 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002894C17E790, 16 bytes long.
 Data: <   L            > 90 F0 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002894C17E600, 16 bytes long.
 Data: <h  L            > 68 F0 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002894C17E150, 16 bytes long.
 Data: <@  L            > 40 F0 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002894C17E010, 16 bytes long.
 Data: <   L            > 18 F0 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002894C17DFC0, 16 bytes long.
 Data: <   L            > F0 EF 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002894C17EE20, 16 bytes long.
 Data: < &#167; L            > 00 A7 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002894C17A700, 40 bytes long.
 Data: <   L    `&#172;(N    > 20 EE 17 4C 89 02 00 00 60 AC 28 4E 89 02 00 00 
{261} normal block at 0x000002894C17E100, 16 bytes long.
 Data: <&#208;  L            > D0 EF 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002894C17ED30, 16 bytes long.
 Data: <&#168;  L            > A8 EF 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002894C178F80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002894C17E1A0, 16 bytes long.
 Data: <   L            > 80 EF 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002894C17EF80, 992 bytes long.
 Data: <   L       L    > A0 E1 17 4C 89 02 00 00 80 8F 17 4C 89 02 00 00 
{93} normal block at 0x000002894C1788C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002894C16C4E0, 16 bytes long.
 Data: < &#166; L            > 20 A6 17 4C 89 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002894C17A620, 40 bytes long.
 Data: < &#196; L    &#192;  L    > E0 C4 16 4C 89 02 00 00 C0 88 17 4C 89 02 00 00 
{68} normal block at 0x000002894C16D070, 16 bytes long.
 Data: <  &#201;*            > 80 EA C9 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002894C16CA30, 16 bytes long.
 Data: <@ &#201;*            > 40 E9 C9 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002894C16C3A0, 16 bytes long.
 Data: < W&#198;*            > F8 57 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002894C16CF80, 16 bytes long.
 Data: <&#216;W&#198;*            > D8 57 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002894C16C940, 16 bytes long.
 Data: <P &#198;*            > 50 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002894C16CDA0, 16 bytes long.
 Data: <0 &#198;*            > 30 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002894C16C8F0, 16 bytes long.
 Data: <  &#198;*            > E0 02 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002894C16C8A0, 16 bytes long.
 Data: <  &#198;*            > 10 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002894C16C300, 16 bytes long.
 Data: <p &#198;*            > 70 04 C6 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002894C16C990, 16 bytes long.
 Data: < &#192;&#196;*            > 18 C0 C4 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra