Task 38682290

Name test_680-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND3546_1
Workunit 31620300
Created 27 Oct 2026, 7:14:51 UTC
Sent 27 Oct 2026, 7:14:58 UTC
Report deadline 1 Nov 2026, 7:14:58 UTC
Received 28 Oct 2026, 0:21:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652808
Run time 34 min 51 sec
CPU time 34 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.41 MB
Peak swap size 5.40 GB
Peak disk usage 1.47 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:40:35 (5520): wrapper (7.9.26016): starting
00:40:35 (5520): 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
00:40:36 (5520): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:40:36 (5520): 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\22\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\22\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
01:20:43 (5520): C:/Windows/system32/cmd.exe exited; CPU time 2091.125000
01:20:43 (5520): 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: 45551777 bytes.
Dumping objects ->
{3835197} normal block at 0x0000016EA739D380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000016EA5695180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000016EA5694D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x0000016EA56950A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000016EA5695110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x0000016EA73E51E0, 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) : {3835109} normal block at 0x0000016EA568FFB0, 8 bytes long.
 Data: <  &#206;&#165;n   > 00 00 CE A5 6E 01 00 00 
{3833961} normal block at 0x0000016EA568FC90, 8 bytes long.
 Data: < &#220;g&#165;n   > 10 DC 67 A5 6E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016EA5691CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016EA5685EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000016EA5696590, 16 bytes long.
 Data: <&#200;ii&#165;n           > C8 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016EA5696090, 16 bytes long.
 Data: <&#160;ii&#165;n           > A0 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016EA568D960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000016EA5696220, 16 bytes long.
 Data: <xii&#165;n           > 78 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016EA56959B0, 16 bytes long.
 Data: <Pii&#165;n           > 50 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016EA5695960, 16 bytes long.
 Data: <(ii&#165;n           > 28 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016EA5696130, 16 bytes long.
 Data: < ii&#165;n           > 00 69 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016EA5695260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000016EA56964A0, 16 bytes long.
 Data: <  h&#165;n           > 08 8F 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016EA568D5A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000016EA5695AA0, 16 bytes long.
 Data: <&#224;&#142;h&#165;n           > E0 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016EA5695A00, 16 bytes long.
 Data: <&#184;&#142;h&#165;n           > B8 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016EA5695780, 16 bytes long.
 Data: < &#142;h&#165;n           > 90 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016EA5695730, 16 bytes long.
 Data: <h&#142;h&#165;n           > 68 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016EA56963B0, 16 bytes long.
 Data: <@&#142;h&#165;n           > 40 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016EA56957D0, 16 bytes long.
 Data: < &#142;h&#165;n           > 18 8E 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016EA568D660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000016EA5695FF0, 16 bytes long.
 Data: <&#240; h&#165;n           > F0 8D 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016EA5688DF0, 320 bytes long.
 Data: <&#240;_i&#165;n   `&#214;h&#165;n   > F0 5F 69 A5 6E 01 00 00 60 D6 68 A5 6E 01 00 00 
{276} normal block at 0x0000016EA5695EB0, 16 bytes long.
 Data: <&#224;hi&#165;n           > E0 68 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016EA5695E60, 16 bytes long.
 Data: <&#184;hi&#165;n           > B8 68 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016EA568DA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000016EA5695A50, 16 bytes long.
 Data: < hi&#165;n           > 90 68 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016EA568DEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000016EA5695CD0, 16 bytes long.
 Data: <&#216;gi&#165;n           > D8 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016EA5696540, 16 bytes long.
 Data: <&#176;gi&#165;n           > B0 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016EA5695820, 16 bytes long.
 Data: < gi&#165;n           > 88 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016EA5695F00, 16 bytes long.
 Data: <`gi&#165;n           > 60 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016EA5695BE0, 16 bytes long.
 Data: <8gi&#165;n           > 38 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016EA5695C80, 16 bytes long.
 Data: < gi&#165;n           > 10 67 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016EA5695FA0, 16 bytes long.
 Data: < Ni&#165;n           > 00 4E 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016EA5694E00, 40 bytes long.
 Data: <&#160;_i&#165;n   &#224;Q>&#167;n   > A0 5F 69 A5 6E 01 00 00 E0 51 3E A7 6E 01 00 00 
{262} normal block at 0x0000016EA56965E0, 16 bytes long.
 Data: <&#240;fi&#165;n           > F0 66 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016EA56956E0, 16 bytes long.
 Data: <&#200;fi&#165;n           > C8 66 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016EA568DCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000016EA5695910, 16 bytes long.
 Data: <&#160;fi&#165;n           > A0 66 69 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016EA56966A0, 992 bytes long.
 Data: < Yi&#165;n   &#192;&#220;h&#165;n   > 10 59 69 A5 6E 01 00 00 C0 DC 68 A5 6E 01 00 00 
{94} normal block at 0x0000016EA568D120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000016EA568F740, 16 bytes long.
 Data: < &#237;h&#165;n           > 80 ED 68 A5 6E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016EA568ED80, 40 bytes long.
 Data: <@&#247;h&#165;n    &#209;h&#165;n   > 40 F7 68 A5 6E 01 00 00 20 D1 68 A5 6E 01 00 00 
{71} normal block at 0x0000016EA56900F0, 16 bytes long.
 Data: < &#234;&#156;&#219;&#246;           > 80 EA 9C DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016EA568F880, 16 bytes long.
 Data: <@&#233;&#156;&#219;&#246;           > 40 E9 9C DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016EA568FF60, 16 bytes long.
 Data: <&#248;W &#219;&#246;           > F8 57 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016EA568F830, 16 bytes long.
 Data: <&#216;W &#219;&#246;           > D8 57 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016EA568FF10, 16 bytes long.
 Data: <P  &#219;&#246;           > 50 04 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016EA568FBF0, 16 bytes long.
 Data: <0  &#219;&#246;           > 30 04 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016EA5690000, 16 bytes long.
 Data: <&#224;  &#219;&#246;           > E0 02 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016EA568FAB0, 16 bytes long.
 Data: <   &#219;&#246;           > 10 04 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016EA568F600, 16 bytes long.
 Data: <p  &#219;&#246;           > 70 04 99 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016EA568F8D0, 16 bytes long.
 Data: < &#192;&#151;&#219;&#246;           > 18 C0 97 DB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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