Task 38681382

Name test_841-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND2316_0
Workunit 31623049
Created 27 Oct 2026, 3:44:37 UTC
Sent 27 Oct 2026, 3:44:46 UTC
Report deadline 1 Nov 2026, 3:44:46 UTC
Received 27 Oct 2026, 6:19:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 2 hours 33 min 43 sec
CPU time 2 hours 27 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,390.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.42 MB
Peak swap size 5.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:44:18 (26072): wrapper (7.9.26016): starting
20:44:18 (26072): 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
20:44:20 (26072): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:44:20 (26072): 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\12\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\12\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
23:16:41 (26072): C:/Windows/system32/cmd.exe exited; CPU time 8858.500000
23:16:41 (26072): 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: 160911575 bytes.
Dumping objects ->
{3835203} normal block at 0x000002073ADACEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000207391846E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000020739184670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x00000207391844B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000020739184B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000002073ADF8B30, 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) : {3835115} normal block at 0x0000020739180290, 8 bytes long.
 Data: <  ]9    > 00 00 5D 39 07 02 00 00 
{3833963} normal block at 0x000002073917FCA0, 8 bytes long.
 Data: < 6&#229;:    > 80 36 E5 3A 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000207391806C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000207391760C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020739185510, 16 bytes long.
 Data: <(S 9            > 28 53 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000207391858D0, 16 bytes long.
 Data: < S 9            > 00 53 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002073917F140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020739185920, 16 bytes long.
 Data: <&#216;R 9            > D8 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020739185790, 16 bytes long.
 Data: <&#176;R 9            > B0 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020739185C90, 16 bytes long.
 Data: < R 9            > 88 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020739185DD0, 16 bytes long.
 Data: <`R 9            > 60 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020739184980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020739185880, 16 bytes long.
 Data: <8&#142; 9            > 38 8E 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002073917EA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000207391856F0, 16 bytes long.
 Data: < &#142; 9            > 10 8E 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020739185BF0, 16 bytes long.
 Data: <&#232;  9            > E8 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020739185560, 16 bytes long.
 Data: <&#192;  9            > C0 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020739185830, 16 bytes long.
 Data: <   9            > 98 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020739185EC0, 16 bytes long.
 Data: <p  9            > 70 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020739185E70, 16 bytes long.
 Data: <H  9            > 48 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002073917F0E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020739185740, 16 bytes long.
 Data: <   9            > 20 8D 17 39 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020739178D20, 320 bytes long.
 Data: <@W 9    &#224;&#240; 9    > 40 57 18 39 07 02 00 00 E0 F0 17 39 07 02 00 00 
{277} normal block at 0x0000020739185C40, 16 bytes long.
 Data: <@R 9            > 40 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207391857E0, 16 bytes long.
 Data: < R 9            > 18 52 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002073917E780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000207391859C0, 16 bytes long.
 Data: <&#240;Q 9            > F0 51 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002073917E9C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020739186050, 16 bytes long.
 Data: <8Q 9            > 38 51 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207391863C0, 16 bytes long.
 Data: < Q 9            > 10 51 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020739186370, 16 bytes long.
 Data: <&#232;P 9            > E8 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020739186280, 16 bytes long.
 Data: <&#192;P 9            > C0 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207391862D0, 16 bytes long.
 Data: < P 9            > 98 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002073917FA20, 16 bytes long.
 Data: <pP 9            > 70 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020739180330, 16 bytes long.
 Data: < E 9            > 20 45 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020739184520, 40 bytes long.
 Data: <0  9    0&#139;&#223;:    > 30 03 18 39 07 02 00 00 30 8B DF 3A 07 02 00 00 
{263} normal block at 0x00000207391801F0, 16 bytes long.
 Data: <PP 9            > 50 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002073917F840, 16 bytes long.
 Data: <(P 9            > 28 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002073917EC60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002073917FC50, 16 bytes long.
 Data: < P 9            > 00 50 18 39 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020739185000, 992 bytes long.
 Data: <P&#252; 9    `&#236; 9    > 50 FC 17 39 07 02 00 00 60 EC 17 39 07 02 00 00 
{95} normal block at 0x000002073917EAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020739180150, 16 bytes long.
 Data: <&#176;&#210; 9            > B0 D2 16 39 07 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002073916D2B0, 40 bytes long.
 Data: <P  9    &#224;&#234; 9    > 50 01 18 39 07 02 00 00 E0 EA 17 39 07 02 00 00 
{72} normal block at 0x0000020739180240, 16 bytes long.
 Data: < &#234; t&#247;           > 80 EA 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002073917F7A0, 16 bytes long.
 Data: <@&#233; t&#247;           > 40 E9 12 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002073917FED0, 16 bytes long.
 Data: <&#248;W t&#247;           > F8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002073917F7F0, 16 bytes long.
 Data: <&#216;W t&#247;           > D8 57 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002073917F430, 16 bytes long.
 Data: <P  t&#247;           > 50 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002073917FF70, 16 bytes long.
 Data: <0  t&#247;           > 30 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002073917F610, 16 bytes long.
 Data: <&#224;  t&#247;           > E0 02 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002073917FE30, 16 bytes long.
 Data: <   t&#247;           > 10 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002073917FA70, 16 bytes long.
 Data: <p  t&#247;           > 70 04 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002073917F520, 16 bytes long.
 Data: < &#192; t&#247;           > 18 C0 0D 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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