Task 38660025

Name test_1854-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND2744_0
Workunit 31603556
Created 24 Oct 2026, 13:43:31 UTC
Sent 24 Oct 2026, 17:02:57 UTC
Report deadline 29 Oct 2026, 17:02:57 UTC
Received 24 Oct 2026, 19:06:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652341
Run time 48 min 43 sec
CPU time 33 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,346.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.68 MB
Peak swap size 2.35 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:57:30 (4672): wrapper (7.9.26016): starting
19:57:30 (4672): 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
19:57:32 (4672): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:57:32 (4672): 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
20:44:11 (4672): C:/Windows/system32/cmd.exe exited; CPU time 2023.109375
20:44:11 (4672): 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: 32087753 bytes.
Dumping objects ->
{3835271} normal block at 0x000001EAC6DFC260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001EAC6DFCEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001EAC5134B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000001EAC5134A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001EAC5134920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000001EAC6E4A6D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001EAC6E5E890, 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) : {3835182} normal block at 0x000001EAC512E600, 8 bytes long.
 Data: <  v&#197;&#234;   > 00 00 76 C5 EA 01 00 00 
{3834562} normal block at 0x000001EAC6E5F020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EAC512E920, 8 bytes long.
 Data: < &#164;&#229;&#198;&#234;   > 10 A4 E5 C6 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EAC5130DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EAC5125CC0, 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 0x000001EAC5135B20, 16 bytes long.
 Data: <&#248;d &#197;&#234;           > F8 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EAC5135D50, 16 bytes long.
 Data: <&#208;d &#197;&#234;           > D0 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EAC512F820, 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 0x000001EAC5135440, 16 bytes long.
 Data: <&#168;d &#197;&#234;           > A8 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EAC5135670, 16 bytes long.
 Data: < d &#197;&#234;           > 80 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAC5135BC0, 16 bytes long.
 Data: <Xd &#197;&#234;           > 58 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAC5135850, 16 bytes long.
 Data: <0d &#197;&#234;           > 30 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EAC5134450, 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 0x000001EAC5135350, 16 bytes long.
 Data: < &#142; &#197;&#234;           > 18 8E 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAC512F760, 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 0x000001EAC5136070, 16 bytes long.
 Data: <&#240;  &#197;&#234;           > F0 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EAC5135300, 16 bytes long.
 Data: <&#200;  &#197;&#234;           > C8 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAC5136020, 16 bytes long.
 Data: <&#160;  &#197;&#234;           > A0 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EAC5135D00, 16 bytes long.
 Data: <x  &#197;&#234;           > 78 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EAC5136110, 16 bytes long.
 Data: <P  &#197;&#234;           > 50 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAC51353A0, 16 bytes long.
 Data: <(  &#197;&#234;           > 28 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAC51303C0, 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 0x000001EAC5135490, 16 bytes long.
 Data: <   &#197;&#234;           > 00 8D 12 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAC5128D00, 320 bytes long.
 Data: < T &#197;&#234;   &#192;  &#197;&#234;   > 90 54 13 C5 EA 01 00 00 C0 03 13 C5 EA 01 00 00 
{274} normal block at 0x000001EAC5135FD0, 16 bytes long.
 Data: < d &#197;&#234;           > 10 64 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAC5135F80, 16 bytes long.
 Data: <&#232;c &#197;&#234;           > E8 63 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EAC512F580, 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 0x000001EAC5135EE0, 16 bytes long.
 Data: <&#192;c &#197;&#234;           > C0 63 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EAC512FFA0, 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 0x000001EAC51360C0, 16 bytes long.
 Data: < c &#197;&#234;           > 08 63 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAC5135A80, 16 bytes long.
 Data: <&#224;b &#197;&#234;           > E0 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EAC5135620, 16 bytes long.
 Data: <&#184;b &#197;&#234;           > B8 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAC51352B0, 16 bytes long.
 Data: < b &#197;&#234;           > 90 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EAC5135260, 16 bytes long.
 Data: <hb &#197;&#234;           > 68 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAC51353F0, 16 bytes long.
 Data: <@b &#197;&#234;           > 40 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EAC5135210, 16 bytes long.
 Data: < I &#197;&#234;           > 90 49 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAC5134990, 40 bytes long.
 Data: < R &#197;&#234;   &#208;&#166;&#228;&#198;&#234;   > 10 52 13 C5 EA 01 00 00 D0 A6 E4 C6 EA 01 00 00 
{260} normal block at 0x000001EAC5135990, 16 bytes long.
 Data: < b &#197;&#234;           > 20 62 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EAC5135E90, 16 bytes long.
 Data: <&#248;a &#197;&#234;           > F8 61 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAC512F7C0, 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 0x000001EAC5135710, 16 bytes long.
 Data: <&#208;a &#197;&#234;           > D0 61 13 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EAC51361D0, 992 bytes long.
 Data: < W &#197;&#234;   &#192;&#247; &#197;&#234;   > 10 57 13 C5 EA 01 00 00 C0 F7 12 C5 EA 01 00 00 
{92} normal block at 0x000001EAC512FE20, 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 0x000001EAC512F190, 16 bytes long.
 Data: <&#240;&#227; &#197;&#234;           > F0 E3 11 C5 EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EAC511E3F0, 40 bytes long.
 Data: < &#241; &#197;&#234;    &#254; &#197;&#234;   > 90 F1 12 C5 EA 01 00 00 20 FE 12 C5 EA 01 00 00 
{69} normal block at 0x000001EAC512EDD0, 16 bytes long.
 Data: < &#234;&#246; &#246;           > 80 EA F6 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EAC512F0A0, 16 bytes long.
 Data: <@&#233;&#246; &#246;           > 40 E9 F6 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EAC512E6F0, 16 bytes long.
 Data: <&#248;W&#243; &#246;           > F8 57 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EAC512E650, 16 bytes long.
 Data: <&#216;W&#243; &#246;           > D8 57 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EAC512F050, 16 bytes long.
 Data: <P &#243; &#246;           > 50 04 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAC512F3C0, 16 bytes long.
 Data: <0 &#243; &#246;           > 30 04 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAC512F370, 16 bytes long.
 Data: <&#224; &#243; &#246;           > E0 02 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAC512E880, 16 bytes long.
 Data: <  &#243; &#246;           > 10 04 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EAC512E6A0, 16 bytes long.
 Data: <p &#243; &#246;           > 70 04 F3 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EAC512EA10, 16 bytes long.
 Data: < &#192;&#241; &#246;           > 18 C0 F1 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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