Task 38679396

Name test_957-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2331_0
Workunit 31621172
Created 26 Oct 2026, 20:24:29 UTC
Sent 26 Oct 2026, 20:24:32 UTC
Report deadline 31 Oct 2026, 20:24:32 UTC
Received 26 Oct 2026, 21:26:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617663
Run time 30 min 22 sec
CPU time 28 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.68 MB
Peak swap size 6.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:56:14 (32736): wrapper (7.9.26016): starting
15:56:14 (32736): 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
15:56:15 (32736): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:56:15 (32736): 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 'F:\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 'F:\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
16:26:21 (32736): C:/Windows/system32/cmd.exe exited; CPU time 1707.625000
16:26:21 (32736): 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: 35135741 bytes.
Dumping objects ->
{3835194} normal block at 0x00000223CE0C9E50, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x00000223CC355960, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000223CC355810, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x00000223CC355730, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x00000223CC3556C0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x00000223CE0DA040, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x00000223CC34F140, 8 bytes long.
 Data: <  2&#204;#   > 00 00 32 CC 23 02 00 00 
{3833959} normal block at 0x00000223CC34F0F0, 8 bytes long.
 Data: < &#138; &#206;#   > 00 8A 0C CE 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000223CC346C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000223CC347F80, 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 0x00000223CC356AA0, 16 bytes long.
 Data: <Xd5&#204;#           > 58 64 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000223CC356F50, 16 bytes long.
 Data: <0d5&#204;#           > 30 64 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000223CC351650, 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 0x00000223CC356F00, 16 bytes long.
 Data: < d5&#204;#           > 08 64 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223CC356C30, 16 bytes long.
 Data: <&#224;c5&#204;#           > E0 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223CC357040, 16 bytes long.
 Data: <&#184;c5&#204;#           > B8 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000223CC3567D0, 16 bytes long.
 Data: < c5&#204;#           > 90 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223CC355340, 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 0x00000223CC3572C0, 16 bytes long.
 Data: <h&#206;3&#204;#           > 68 CE 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000223CC350DB0, 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 0x00000223CC356730, 16 bytes long.
 Data: <@&#206;3&#204;#           > 40 CE 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000223CC356DC0, 16 bytes long.
 Data: < &#206;3&#204;#           > 18 CE 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000223CC356FF0, 16 bytes long.
 Data: <&#240;&#205;3&#204;#           > F0 CD 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223CC356E60, 16 bytes long.
 Data: <&#200;&#205;3&#204;#           > C8 CD 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223CC356EB0, 16 bytes long.
 Data: <&#160;&#205;3&#204;#           > A0 CD 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223CC356960, 16 bytes long.
 Data: <x&#205;3&#204;#           > 78 CD 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223CC3515F0, 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 0x00000223CC3569B0, 16 bytes long.
 Data: <P&#205;3&#204;#           > 50 CD 33 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000223CC33CD50, 320 bytes long.
 Data: <&#176;i5&#204;#   &#240; 5&#204;#   > B0 69 35 CC 23 02 00 00 F0 15 35 CC 23 02 00 00 
{275} normal block at 0x00000223CC356780, 16 bytes long.
 Data: <pc5&#204;#           > 70 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000223CC357270, 16 bytes long.
 Data: <Hc5&#204;#           > 48 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000223CC3518F0, 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 0x00000223CC356E10, 16 bytes long.
 Data: < c5&#204;#           > 20 63 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000223CC351770, 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 0x00000223CC357220, 16 bytes long.
 Data: <hb5&#204;#           > 68 62 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000223CC3574F0, 16 bytes long.
 Data: <@b5&#204;#           > 40 62 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223CC356B40, 16 bytes long.
 Data: < b5&#204;#           > 18 62 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223CC357400, 16 bytes long.
 Data: <&#240;a5&#204;#           > F0 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223CC356D70, 16 bytes long.
 Data: <&#200;a5&#204;#           > C8 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223CC34EC40, 16 bytes long.
 Data: <&#160;a5&#204;#           > A0 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000223CC34EBF0, 16 bytes long.
 Data: < U5&#204;#           > 00 55 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000223CC355500, 40 bytes long.
 Data: <&#240;&#235;4&#204;#   @&#160; &#206;#   > F0 EB 34 CC 23 02 00 00 40 A0 0D CE 23 02 00 00 
{261} normal block at 0x00000223CC34EA10, 16 bytes long.
 Data: < a5&#204;#           > 80 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000223CC34F8C0, 16 bytes long.
 Data: <Xa5&#204;#           > 58 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000223CC350F30, 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 0x00000223CC34F780, 16 bytes long.
 Data: <0a5&#204;#           > 30 61 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000223CC356130, 992 bytes long.
 Data: < &#247;4&#204;#   0 5&#204;#   > 80 F7 34 CC 23 02 00 00 30 0F 35 CC 23 02 00 00 
{93} normal block at 0x00000223CC350E10, 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 0x00000223CC34F4B0, 16 bytes long.
 Data: <&#160;W5&#204;#           > A0 57 35 CC 23 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000223CC3557A0, 40 bytes long.
 Data: <&#176;&#244;4&#204;#     5&#204;#   > B0 F4 34 CC 23 02 00 00 10 0E 35 CC 23 02 00 00 
{70} normal block at 0x00000223CC34EEC0, 16 bytes long.
 Data: < &#234;nz&#246;           > 80 EA 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000223CC34F370, 16 bytes long.
 Data: <@&#233;nz&#246;           > 40 E9 6E 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000223CC34F5A0, 16 bytes long.
 Data: <&#248;Wkz&#246;           > F8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223CC34F2D0, 16 bytes long.
 Data: <&#216;Wkz&#246;           > D8 57 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223CC34F050, 16 bytes long.
 Data: <P kz&#246;           > 50 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223CC34F460, 16 bytes long.
 Data: <0 kz&#246;           > 30 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223CC34EBA0, 16 bytes long.
 Data: <&#224; kz&#246;           > E0 02 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223CC34EA60, 16 bytes long.
 Data: <  kz&#246;           > 10 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223CC34F690, 16 bytes long.
 Data: <p kz&#246;           > 70 04 6B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223CC34ECE0, 16 bytes long.
 Data: < &#192;iz&#246;           > 18 C0 69 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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