Task 38656210

Name test_135-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0825_0
Workunit 31599951
Created 24 Oct 2026, 10:25:21 UTC
Sent 24 Oct 2026, 10:25:29 UTC
Report deadline 29 Oct 2026, 10:25:29 UTC
Received 24 Oct 2026, 11:01:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646373
Run time 25 min 59 sec
CPU time 23 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.93 MB
Peak swap size 6.88 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:35:02 (24440): wrapper (7.9.26016): starting
06:35:02 (24440): 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
06:35:03 (24440): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:35:03 (24440): 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
07:00:36 (24440): C:/Windows/system32/cmd.exe exited; CPU time 1414.968750
07:00:36 (24440): 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: 23214797 bytes.
Dumping objects ->
{3835514} normal block at 0x000001E9D5D24790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001E9D5D24720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001E9D5D246B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000001E9D5D245D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001E9D5D24800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001E9D79975C0, 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) : {3835426} normal block at 0x000001E9D5D1F180, 8 bytes long.
 Data: <  &#204;&#213;&#233;   > 00 00 CC D5 E9 01 00 00 
{3833959} normal block at 0x000001E9D5D1F270, 8 bytes long.
 Data: < F&#159;&#215;&#233;   > 20 46 9F D7 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E9D5D20700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E9D5D16440, 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 0x000001E9D5D257F0, 16 bytes long.
 Data: <Hd&#210;&#213;&#233;           > 48 64 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9D5D25750, 16 bytes long.
 Data: < d&#210;&#213;&#233;           > 20 64 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9D5D1F650, 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 0x000001E9D5D25C50, 16 bytes long.
 Data: <&#248;c&#210;&#213;&#233;           > F8 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9D5D256B0, 16 bytes long.
 Data: <&#208;c&#210;&#213;&#233;           > D0 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9D5D25660, 16 bytes long.
 Data: <&#168;c&#210;&#213;&#233;           > A8 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9D5D25610, 16 bytes long.
 Data: < c&#210;&#213;&#233;           > 80 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9D5D24640, 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 0x000001E9D5D257A0, 16 bytes long.
 Data: <&#200; &#209;&#213;&#233;           > C8 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9D5D20310, 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 0x000001E9D5D25390, 16 bytes long.
 Data: <&#160; &#209;&#213;&#233;           > A0 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9D5D255C0, 16 bytes long.
 Data: <x &#209;&#213;&#233;           > 78 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9D5D25340, 16 bytes long.
 Data: <P &#209;&#213;&#233;           > 50 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9D5D25F20, 16 bytes long.
 Data: <( &#209;&#213;&#233;           > 28 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9D5D25A70, 16 bytes long.
 Data: <  &#209;&#213;&#233;           > 00 8D D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9D5D252A0, 16 bytes long.
 Data: <&#216;&#140;&#209;&#213;&#233;           > D8 8C D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9D5D1F5F0, 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 0x000001E9D5D25250, 16 bytes long.
 Data: <&#176;&#140;&#209;&#213;&#233;           > B0 8C D1 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9D5D18CB0, 320 bytes long.
 Data: <PR&#210;&#213;&#233;   &#240;&#245;&#209;&#213;&#233;   > 50 52 D2 D5 E9 01 00 00 F0 F5 D1 D5 E9 01 00 00 
{275} normal block at 0x000001E9D5D25570, 16 bytes long.
 Data: <`c&#210;&#213;&#233;           > 60 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9D5D254D0, 16 bytes long.
 Data: <8c&#210;&#213;&#233;           > 38 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9D5D1FE90, 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 0x000001E9D5D25C00, 16 bytes long.
 Data: < c&#210;&#213;&#233;           > 10 63 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9D5D1F530, 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 0x000001E9D5D25200, 16 bytes long.
 Data: <Xb&#210;&#213;&#233;           > 58 62 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9D5D25D90, 16 bytes long.
 Data: <0b&#210;&#213;&#233;           > 30 62 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9D5D25D40, 16 bytes long.
 Data: < b&#210;&#213;&#233;           > 08 62 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9D5D25CF0, 16 bytes long.
 Data: <&#224;a&#210;&#213;&#233;           > E0 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9D5D253E0, 16 bytes long.
 Data: <&#184;a&#210;&#213;&#233;           > B8 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9D5D25520, 16 bytes long.
 Data: < a&#210;&#213;&#233;           > 90 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9D5D25160, 16 bytes long.
 Data: <&#192;I&#210;&#213;&#233;           > C0 49 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9D5D249C0, 40 bytes long.
 Data: <`Q&#210;&#213;&#233;   &#192;u &#215;&#233;   > 60 51 D2 D5 E9 01 00 00 C0 75 99 D7 E9 01 00 00 
{261} normal block at 0x000001E9D5D25430, 16 bytes long.
 Data: <pa&#210;&#213;&#233;           > 70 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9D5D251B0, 16 bytes long.
 Data: <Ha&#210;&#213;&#233;           > 48 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9D5D1FFB0, 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 0x000001E9D5D25890, 16 bytes long.
 Data: < a&#210;&#213;&#233;           > 20 61 D2 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E9D5D26120, 992 bytes long.
 Data: < X&#210;&#213;&#233;   &#176;&#255;&#209;&#213;&#233;   > 90 58 D2 D5 E9 01 00 00 B0 FF D1 D5 E9 01 00 00 
{93} normal block at 0x000001E9D5D1FD70, 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 0x000001E9D5D1E9B0, 16 bytes long.
 Data: < &#238;&#208;&#213;&#233;           > 90 EE D0 D5 E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E9D5D0EE90, 40 bytes long.
 Data: <&#176;&#233;&#209;&#213;&#233;   p&#253;&#209;&#213;&#233;   > B0 E9 D1 D5 E9 01 00 00 70 FD D1 D5 E9 01 00 00 
{70} normal block at 0x000001E9D5D1E910, 16 bytes long.
 Data: < &#234;&#229;x&#246;           > 80 EA E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E9D5D1F220, 16 bytes long.
 Data: <@&#233;&#229;x&#246;           > 40 E9 E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9D5D1F1D0, 16 bytes long.
 Data: <&#248;W&#226;x&#246;           > F8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9D5D1F360, 16 bytes long.
 Data: <&#216;W&#226;x&#246;           > D8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9D5D1F130, 16 bytes long.
 Data: <P &#226;x&#246;           > 50 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9D5D1E7D0, 16 bytes long.
 Data: <0 &#226;x&#246;           > 30 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9D5D1E8C0, 16 bytes long.
 Data: <&#224; &#226;x&#246;           > E0 02 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9D5D1F310, 16 bytes long.
 Data: <  &#226;x&#246;           > 10 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9D5D1EB40, 16 bytes long.
 Data: <p &#226;x&#246;           > 70 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9D5D1EAA0, 16 bytes long.
 Data: < &#192;&#224;x&#246;           > 18 C0 E0 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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