Task 38660851

Name test_655-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2516_0
Workunit 31604319
Created 24 Oct 2026, 14:50:22 UTC
Sent 24 Oct 2026, 14:58:16 UTC
Report deadline 29 Oct 2026, 14:58:16 UTC
Received 24 Oct 2026, 19:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590980
Run time 2 hours 36 min 12 sec
CPU time 2 hours 26 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.15 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:49:50 (13832): wrapper (7.9.26016): starting
17:49:50 (13832): 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
17:49:52 (13832): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:49:52 (13832): 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\1\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\1\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
20:23:59 (13832): C:/Windows/system32/cmd.exe exited; CPU time 8810.531250
20:23:59 (13832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 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: 171130987 bytes.
Dumping objects ->
{3835472} normal block at 0x000001D709EBCD30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001D709EBD270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000001D709EBD190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835439} normal block at 0x000001D7081C5360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x000001D7081C4F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835397} normal block at 0x000001D709F04980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000001D70822A570, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835383} normal block at 0x000001D7081C0370, 8 bytes long.
 Data: <  ` &#215;   > 00 00 60 08 D7 01 00 00 
{3834665} normal block at 0x000001D70822A4A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001D7081BFD80, 8 bytes long.
 Data: <&#224;A&#246;	&#215;   > E0 41 F6 09 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D7081B69F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D7081B7410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001D7081C6450, 16 bytes long.
 Data: < m  &#215;           > 88 6D 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D7081C6400, 16 bytes long.
 Data: <`m  &#215;           > 60 6D 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D7081C13A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001D7081C6720, 16 bytes long.
 Data: <8m  &#215;           > 38 6D 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D7081C6590, 16 bytes long.
 Data: < m  &#215;           > 10 6D 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D7081C5EB0, 16 bytes long.
 Data: <&#232;l  &#215;           > E8 6C 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D7081C6360, 16 bytes long.
 Data: <&#192;l  &#215;           > C0 6C 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D7081C5280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001D7081C5C80, 16 bytes long.
 Data: <H&#203;  &#215;           > 48 CB 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D7081C11C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001D7081C63B0, 16 bytes long.
 Data: < &#203;  &#215;           > 20 CB 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7081C5AA0, 16 bytes long.
 Data: <&#248;&#202;  &#215;           > F8 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7081C69F0, 16 bytes long.
 Data: <&#208;&#202;  &#215;           > D0 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7081C69A0, 16 bytes long.
 Data: <&#168;&#202;  &#215;           > A8 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7081C5BE0, 16 bytes long.
 Data: < &#202;  &#215;           > 80 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D7081C6680, 16 bytes long.
 Data: <X&#202;  &#215;           > 58 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7081C1820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001D7081C60E0, 16 bytes long.
 Data: <0&#202;  &#215;           > 30 CA 1A 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D7081ACA30, 320 bytes long.
 Data: <&#224;`  &#215;       &#215;   > E0 60 1C 08 D7 01 00 00 20 18 1C 08 D7 01 00 00 
{280} normal block at 0x000001D7081C5B40, 16 bytes long.
 Data: <&#160;l  &#215;           > A0 6C 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7081C62C0, 16 bytes long.
 Data: <xl  &#215;           > 78 6C 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7081C1A00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001D7081C5E10, 16 bytes long.
 Data: <Pl  &#215;           > 50 6C 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7081C1700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001D7081C5C30, 16 bytes long.
 Data: < k  &#215;           > 98 6B 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D7081C5F50, 16 bytes long.
 Data: <pk  &#215;           > 70 6B 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D7081C5FA0, 16 bytes long.
 Data: <Hk  &#215;           > 48 6B 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D7081C5F00, 16 bytes long.
 Data: < k  &#215;           > 20 6B 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7081C6900, 16 bytes long.
 Data: <&#248;j  &#215;           > F8 6A 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7081C6860, 16 bytes long.
 Data: <&#208;j  &#215;           > D0 6A 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D7081C5DC0, 16 bytes long.
 Data: < R  &#215;           > 10 52 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D7081C5210, 40 bytes long.
 Data: <&#192;]  &#215;    I&#240;	&#215;   > C0 5D 1C 08 D7 01 00 00 80 49 F0 09 D7 01 00 00 
{266} normal block at 0x000001D7081C6540, 16 bytes long.
 Data: <&#176;j  &#215;           > B0 6A 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7081C6090, 16 bytes long.
 Data: < j  &#215;           > 88 6A 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7081C0E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001D7081C5AF0, 16 bytes long.
 Data: <`j  &#215;           > 60 6A 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7081C6A60, 992 bytes long.
 Data: <&#240;Z  &#215;       &#215;   > F0 5A 1C 08 D7 01 00 00 00 0E 1C 08 D7 01 00 00 
{98} normal block at 0x000001D7081C16A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001D7081BFF10, 16 bytes long.
 Data: < N  &#215;           > 20 4E 1C 08 D7 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D7081C4E20, 40 bytes long.
 Data: < &#255;  &#215;   &#160;   &#215;   > 10 FF 1B 08 D7 01 00 00 A0 16 1C 08 D7 01 00 00 
{75} normal block at 0x000001D7081C00F0, 16 bytes long.
 Data: < &#234;&#154;]&#246;           > 80 EA 9A 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D7081BFF60, 16 bytes long.
 Data: <@&#233;&#154;]&#246;           > 40 E9 9A 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D7081C0320, 16 bytes long.
 Data: <&#248;W&#151;]&#246;           > F8 57 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D7081BFD30, 16 bytes long.
 Data: <&#216;W&#151;]&#246;           > D8 57 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D7081C05F0, 16 bytes long.
 Data: <P &#151;]&#246;           > 50 04 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D7081C0A50, 16 bytes long.
 Data: <0 &#151;]&#246;           > 30 04 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D7081C0AA0, 16 bytes long.
 Data: <&#224; &#151;]&#246;           > E0 02 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D7081BFFB0, 16 bytes long.
 Data: <  &#151;]&#246;           > 10 04 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D7081C07D0, 16 bytes long.
 Data: <p &#151;]&#246;           > 70 04 97 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D7081C0910, 16 bytes long.
 Data: < &#192;&#149;]&#246;           > 18 C0 95 5D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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