Task 38666543

Name test_648-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND2779_1
Workunit 31609348
Created 25 Oct 2026, 3:44:49 UTC
Sent 25 Oct 2026, 4:11:29 UTC
Report deadline 30 Oct 2026, 4:11:29 UTC
Received 25 Oct 2026, 4:54:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 26 min 4 sec
CPU time 21 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 106,061.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.13 MB
Peak swap size 7.23 GB
Peak disk usage 3.34 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:28:21 (16848): wrapper (7.9.26016): starting
21:28:21 (16848): 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
21:28:23 (16848): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:28:23 (16848): 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
21:53:41 (16848): C:/Windows/system32/cmd.exe exited; CPU time 1308.296875
21:53:41 (16848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 20454789 bytes.
Dumping objects ->
{3835577} normal block at 0x0000022D4D3F4C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000022D4B5F4CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000022D4B5F4C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x0000022D4B5F49E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000022D4B5F4970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x0000022D4D399F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000022D4B619FC0, 155 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) : {3835488} normal block at 0x0000022D4B5EE010, 8 bytes long.
 Data: <   M-   > 00 00 1C 4D 2D 02 00 00 
{3834707} normal block at 0x0000022D4B61A180, 155 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 0x0000022D4B5ED890, 8 bytes long.
 Data: <@&#225; M-   > 40 E1 1B 4D 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022D4B5F0F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022D4B5E5BF0, 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 0x0000022D4B5F5D00, 16 bytes long.
 Data: < j_K-           > 98 6A 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022D4B5F61B0, 16 bytes long.
 Data: <pj_K-           > 70 6A 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022D4B5EEF80, 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 0x0000022D4B5F6110, 16 bytes long.
 Data: <Hj_K-           > 48 6A 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022D4B5F5E40, 16 bytes long.
 Data: < j_K-           > 20 6A 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D4B5F5DF0, 16 bytes long.
 Data: <&#248;i_K-           > F8 69 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D4B5F58A0, 16 bytes long.
 Data: <&#208;i_K-           > D0 69 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D4B5F4AC0, 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 0x0000022D4B5F5CB0, 16 bytes long.
 Data: < &#246;]K-           > 18 F6 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D4B5EF700, 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 0x0000022D4B5F5850, 16 bytes long.
 Data: <&#240;&#245;]K-           > F0 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D4B5F5C60, 16 bytes long.
 Data: <&#200;&#245;]K-           > C8 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D4B5F5EE0, 16 bytes long.
 Data: <&#160;&#245;]K-           > A0 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D4B5F5A30, 16 bytes long.
 Data: <x&#245;]K-           > 78 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D4B5F5C10, 16 bytes long.
 Data: <P&#245;]K-           > 50 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D4B5F6020, 16 bytes long.
 Data: <(&#245;]K-           > 28 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D4B5EF6A0, 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 0x0000022D4B5F5800, 16 bytes long.
 Data: < &#245;]K-           > 00 F5 5D 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D4B5DF500, 320 bytes long.
 Data: < X_K-   &#160;&#246;^K-   > 00 58 5F 4B 2D 02 00 00 A0 F6 5E 4B 2D 02 00 00 
{280} normal block at 0x0000022D4B5F5FD0, 16 bytes long.
 Data: <&#176;i_K-           > B0 69 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D4B5F6700, 16 bytes long.
 Data: < i_K-           > 88 69 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D4B5EEE60, 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 0x0000022D4B5F5B70, 16 bytes long.
 Data: <`i_K-           > 60 69 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D4B5EF340, 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 0x0000022D4B5F5BC0, 16 bytes long.
 Data: <&#168;h_K-           > A8 68 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D4B5F6660, 16 bytes long.
 Data: < h_K-           > 80 68 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D4B5F64D0, 16 bytes long.
 Data: <Xh_K-           > 58 68 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D4B5F6160, 16 bytes long.
 Data: <0h_K-           > 30 68 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D4B5F60C0, 16 bytes long.
 Data: < h_K-           > 08 68 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D4B5F5B20, 16 bytes long.
 Data: <&#224;g_K-           > E0 67 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D4B5F6070, 16 bytes long.
 Data: <PJ_K-           > 50 4A 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D4B5F4A50, 40 bytes long.
 Data: <p`_K-    &#159;9M-   > 70 60 5F 4B 2D 02 00 00 00 9F 39 4D 2D 02 00 00 
{266} normal block at 0x0000022D4B5F5F30, 16 bytes long.
 Data: <&#192;g_K-           > C0 67 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D4B5F5D50, 16 bytes long.
 Data: < g_K-           > 98 67 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D4B5EF280, 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 0x0000022D4B5F6610, 16 bytes long.
 Data: <pg_K-           > 70 67 5F 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D4B5F6770, 992 bytes long.
 Data: < f_K-    &#242;^K-   > 10 66 5F 4B 2D 02 00 00 80 F2 5E 4B 2D 02 00 00 
{98} normal block at 0x0000022D4B5EF880, 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 0x0000022D4B5EDC50, 16 bytes long.
 Data: <&#176;&#236;^K-           > B0 EC 5E 4B 2D 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022D4B5EECB0, 40 bytes long.
 Data: <P&#220;^K-    &#248;^K-   > 50 DC 5E 4B 2D 02 00 00 80 F8 5E 4B 2D 02 00 00 
{75} normal block at 0x0000022D4B5ED930, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022D4B5ED430, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022D4B5EDF70, 16 bytes long.
 Data: <&#248;W~ &#246;           > F8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022D4B5EDB10, 16 bytes long.
 Data: <&#216;W~ &#246;           > D8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022D4B5EE0B0, 16 bytes long.
 Data: <P ~ &#246;           > 50 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D4B5EDC00, 16 bytes long.
 Data: <0 ~ &#246;           > 30 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D4B5EDF20, 16 bytes long.
 Data: <&#224; ~ &#246;           > E0 02 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D4B5EDD40, 16 bytes long.
 Data: <  ~ &#246;           > 10 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D4B5EE290, 16 bytes long.
 Data: <p ~ &#246;           > 70 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D4B5EE150, 16 bytes long.
 Data: < &#192;| &#246;           > 18 C0 7C 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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