Task 38668219

Name test_96-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND9565_0
Workunit 31610768
Created 25 Oct 2026, 11:05:59 UTC
Sent 25 Oct 2026, 11:06:04 UTC
Report deadline 30 Oct 2026, 11:06:04 UTC
Received 25 Oct 2026, 12:09:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 1 hours 3 min 11 sec
CPU time 1 hours 0 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.13 MB
Peak swap size 6.83 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:07:52 (28176): wrapper (7.9.26016): starting
06:07:52 (28176): 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
06:07:53 (28176): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:07:53 (28176): 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
07:09:30 (28176): C:/Windows/system32/cmd.exe exited; CPU time 3646.046875
07:09:30 (28176): 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: 68897045 bytes.
Dumping objects ->
{3835204} normal block at 0x00000216A29DDB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000216A0CB4E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000216A0CB4D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x00000216A0CB4910, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x00000216A0CB48A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x00000216A2A2BF80, 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) : {3835116} normal block at 0x00000216A0CAF5A0, 8 bytes long.
 Data: <   &#161;    > 00 00 0E A1 16 02 00 00 
{3833967} normal block at 0x00000216A0CAF6E0, 8 bytes long.
 Data: < I&#168;&#162;    > 90 49 A8 A2 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000216A0CB12A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000216A0CA6150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000216A0CB5A10, 16 bytes long.
 Data: <&#184;f&#203;&#160;            > B8 66 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000216A0CB5830, 16 bytes long.
 Data: < f&#203;&#160;            > 90 66 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000216A0CAFA10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000216A0CB5EC0, 16 bytes long.
 Data: <hf&#203;&#160;            > 68 66 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216A0CB5970, 16 bytes long.
 Data: <@f&#203;&#160;            > 40 66 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216A0CB55B0, 16 bytes long.
 Data: < f&#203;&#160;            > 18 66 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000216A0CB5E70, 16 bytes long.
 Data: <&#240;e&#203;&#160;            > F0 65 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216A0CB4980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000216A0CB5DD0, 16 bytes long.
 Data: <H&#231;&#202;&#160;            > 48 E7 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216A0CB0130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000216A0CB6230, 16 bytes long.
 Data: < &#231;&#202;&#160;            > 20 E7 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216A0CB5D80, 16 bytes long.
 Data: <&#248;&#230;&#202;&#160;            > F8 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000216A0CB57E0, 16 bytes long.
 Data: <&#208;&#230;&#202;&#160;            > D0 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216A0CB5920, 16 bytes long.
 Data: <&#168;&#230;&#202;&#160;            > A8 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216A0CB59C0, 16 bytes long.
 Data: < &#230;&#202;&#160;            > 80 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216A0CB5A60, 16 bytes long.
 Data: <X&#230;&#202;&#160;            > 58 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216A0CB0070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000216A0CB5C40, 16 bytes long.
 Data: <0&#230;&#202;&#160;            > 30 E6 CA A0 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216A0CAE630, 320 bytes long.
 Data: <@\&#203;&#160;    p &#203;&#160;    > 40 5C CB A0 16 02 00 00 70 00 CB A0 16 02 00 00 
{279} normal block at 0x00000216A0CB5FB0, 16 bytes long.
 Data: <&#208;e&#203;&#160;            > D0 65 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000216A0CB5D30, 16 bytes long.
 Data: <&#168;e&#203;&#160;            > A8 65 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216A0CAFB90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000216A0CB5470, 16 bytes long.
 Data: < e&#203;&#160;            > 80 65 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216A0CAFD70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000216A0CB5BF0, 16 bytes long.
 Data: <&#200;d&#203;&#160;            > C8 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216A0CB5BA0, 16 bytes long.
 Data: <&#160;d&#203;&#160;            > A0 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216A0CB5CE0, 16 bytes long.
 Data: <xd&#203;&#160;            > 78 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000216A0CB5420, 16 bytes long.
 Data: <Pd&#203;&#160;            > 50 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216A0CB5510, 16 bytes long.
 Data: <(d&#203;&#160;            > 28 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216A0CB60F0, 16 bytes long.
 Data: < d&#203;&#160;            > 00 64 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216A0CB5E20, 16 bytes long.
 Data: <&#176;K&#203;&#160;            > B0 4B CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216A0CB4BB0, 40 bytes long.
 Data: < ^&#203;&#160;     &#191;&#162;&#162;    > 20 5E CB A0 16 02 00 00 80 BF A2 A2 16 02 00 00 
{265} normal block at 0x00000216A0CB5880, 16 bytes long.
 Data: <&#224;c&#203;&#160;            > E0 63 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216A0CB5600, 16 bytes long.
 Data: <&#184;c&#203;&#160;            > B8 63 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216A0CB0010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000216A0CB5C90, 16 bytes long.
 Data: < c&#203;&#160;            > 90 63 CB A0 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216A0CB6390, 992 bytes long.
 Data: < \&#203;&#160;      &#203;&#160;    > 90 5C CB A0 16 02 00 00 10 00 CB A0 16 02 00 00 
{97} normal block at 0x00000216A0CAFDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000216A0CAF320, 16 bytes long.
 Data: <`&#194;&#201;&#160;            > 60 C2 C9 A0 16 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000216A0C9C260, 40 bytes long.
 Data: < &#243;&#202;&#160;    &#208;&#253;&#202;&#160;    > 20 F3 CA A0 16 02 00 00 D0 FD CA A0 16 02 00 00 
{74} normal block at 0x00000216A0CAED80, 16 bytes long.
 Data: < &#234;&#165;'&#246;           > 80 EA A5 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000216A0CAF550, 16 bytes long.
 Data: <@&#233;&#165;'&#246;           > 40 E9 A5 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000216A0CAEC90, 16 bytes long.
 Data: <&#248;W&#162;'&#246;           > F8 57 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000216A0CAF5F0, 16 bytes long.
 Data: <&#216;W&#162;'&#246;           > D8 57 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000216A0CAF7D0, 16 bytes long.
 Data: <P &#162;'&#246;           > 50 04 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000216A0CAEBF0, 16 bytes long.
 Data: <0 &#162;'&#246;           > 30 04 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216A0CAEC40, 16 bytes long.
 Data: <&#224; &#162;'&#246;           > E0 02 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216A0CAF780, 16 bytes long.
 Data: <  &#162;'&#246;           > 10 04 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216A0CAEF10, 16 bytes long.
 Data: <p &#162;'&#246;           > 70 04 A2 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216A0CAF500, 16 bytes long.
 Data: < &#192;&#160;'&#246;           > 18 C0 A0 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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