Task 38676684

Name test_665-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8929_0
Workunit 31618586
Created 26 Oct 2026, 12:01:45 UTC
Sent 26 Oct 2026, 12:01:53 UTC
Report deadline 31 Oct 2026, 12:01:53 UTC
Received 26 Oct 2026, 12:25:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602597
Run time 23 min 8 sec
CPU time 16 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,001.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.07 MB
Peak swap size 8.52 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:03:03 (152692): wrapper (7.9.26016): starting
05:03:03 (152692): 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
05:03:04 (152692): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:03:04 (152692): 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\17\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\17\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
05:25:13 (152692): C:/Windows/system32/cmd.exe exited; CPU time 979.906250
05:25:13 (152692): 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: 29778347 bytes.
Dumping objects ->
{3835198} normal block at 0x0000015FB5CD0CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000015FB5CD15D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000015FB5CD16B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835165} normal block at 0x0000015FB5CD07D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000015FB5CD0D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835123} normal block at 0x0000015FB5D7C830, 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) : {3835110} normal block at 0x0000015FB40DAD30, 8 bytes long.
 Data: <   &#180;_   > 00 00 0B B4 5F 01 00 00 
{3833959} normal block at 0x0000015FB40DB4B0, 8 bytes long.
 Data: <` &#208;&#181;_   > 60 08 D0 B5 5F 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015FB40CF050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015FB40CBFB0, 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 0x0000015FB40E2BC0, 16 bytes long.
 Data: <&#168;B &#180;_           > A8 42 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015FB40E2F80, 16 bytes long.
 Data: < B &#180;_           > 80 42 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015FB40DD610, 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 0x0000015FB40E32A0, 16 bytes long.
 Data: <XB &#180;_           > 58 42 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015FB40E2E40, 16 bytes long.
 Data: <0B &#180;_           > 30 42 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015FB40E3AC0, 16 bytes long.
 Data: < B &#180;_           > 08 42 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015FB40E3340, 16 bytes long.
 Data: <&#224;A &#180;_           > E0 41 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015FB40DEB70, 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 0x0000015FB40E3890, 16 bytes long.
 Data: <h&#223; &#180;_           > 68 DF 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015FB40DD3D0, 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 0x0000015FB40E2EE0, 16 bytes long.
 Data: <@&#223; &#180;_           > 40 DF 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015FB40E3840, 16 bytes long.
 Data: < &#223; &#180;_           > 18 DF 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015FB40E3750, 16 bytes long.
 Data: <&#240;&#222; &#180;_           > F0 DE 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015FB40E34D0, 16 bytes long.
 Data: <&#200;&#222; &#180;_           > C8 DE 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015FB40E3660, 16 bytes long.
 Data: <&#160;&#222; &#180;_           > A0 DE 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015FB40E3480, 16 bytes long.
 Data: <x&#222; &#180;_           > 78 DE 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015FB40DD310, 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 0x0000015FB40E2C60, 16 bytes long.
 Data: <P&#222; &#180;_           > 50 DE 0C B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015FB40CDE50, 320 bytes long.
 Data: <`, &#180;_    &#211; &#180;_   > 60 2C 0E B4 5F 01 00 00 10 D3 0D B4 5F 01 00 00 
{275} normal block at 0x0000015FB40E3570, 16 bytes long.
 Data: <&#192;A &#180;_           > C0 41 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015FB40E3020, 16 bytes long.
 Data: < A &#180;_           > 98 41 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015FB40DD430, 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 0x0000015FB40E3250, 16 bytes long.
 Data: <pA &#180;_           > 70 41 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015FB40DD910, 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 0x0000015FB40E3610, 16 bytes long.
 Data: <&#184;@ &#180;_           > B8 40 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015FB40E37F0, 16 bytes long.
 Data: < @ &#180;_           > 90 40 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015FB40E38E0, 16 bytes long.
 Data: <h@ &#180;_           > 68 40 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015FB40E3700, 16 bytes long.
 Data: <@@ &#180;_           > 40 40 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015FB40E32F0, 16 bytes long.
 Data: < @ &#180;_           > 18 40 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015FB40E3980, 16 bytes long.
 Data: <&#240;? &#180;_           > F0 3F 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015FB40E3390, 16 bytes long.
 Data: < &#235; &#180;_           > 00 EB 0D B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015FB40DEB00, 40 bytes long.
 Data: < 3 &#180;_   0&#200;&#215;&#181;_   > 90 33 0E B4 5F 01 00 00 30 C8 D7 B5 5F 01 00 00 
{261} normal block at 0x0000015FB40E36B0, 16 bytes long.
 Data: <&#208;? &#180;_           > D0 3F 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015FB40E3520, 16 bytes long.
 Data: <&#168;? &#180;_           > A8 3F 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015FB40DCEF0, 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 0x0000015FB40E35C0, 16 bytes long.
 Data: < ? &#180;_           > 80 3F 0E B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015FB40E3F80, 992 bytes long.
 Data: <&#192;5 &#180;_   &#240;&#206; &#180;_   > C0 35 0E B4 5F 01 00 00 F0 CE 0D B4 5F 01 00 00 
{93} normal block at 0x0000015FB40DD2B0, 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 0x0000015FB40DB320, 16 bytes long.
 Data: <&#240;&#238; &#180;_           > F0 EE 0D B4 5F 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015FB40DEEF0, 40 bytes long.
 Data: < &#179; &#180;_   &#176;&#210; &#180;_   > 20 B3 0D B4 5F 01 00 00 B0 D2 0D B4 5F 01 00 00 
{70} normal block at 0x0000015FB40DAA10, 16 bytes long.
 Data: < &#234;	w&#246;           > 80 EA 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015FB40DB460, 16 bytes long.
 Data: <@&#233;	w&#246;           > 40 E9 09 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015FB40DB280, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015FB40DA9C0, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015FB40DAAB0, 16 bytes long.
 Data: <P  w&#246;           > 50 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015FB40DB230, 16 bytes long.
 Data: <0  w&#246;           > 30 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015FB40DB1E0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015FB40DAE70, 16 bytes long.
 Data: <   w&#246;           > 10 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015FB40DACE0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 06 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015FB40DB410, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 04 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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