Task 38676544

Name test_866-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND7219_1
Workunit 31618370
Created 26 Oct 2026, 11:38:19 UTC
Sent 26 Oct 2026, 11:38:28 UTC
Report deadline 31 Oct 2026, 11:38:28 UTC
Received 27 Oct 2026, 5:49:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 1 hours 26 min 31 sec
CPU time 28 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 919.25 MB
Peak swap size 5.25 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
20:40:46 (23836): wrapper (7.9.26016): starting
20:40:46 (23836): 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
20:40:48 (23836): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:40:48 (23836): 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\9\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\9\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835557} normal block at 0x000001C63AA197F0, 8 bytes long.
 Data: <  M<    > 00 00 4D 3C C6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001C63C6FEA70, 1080 bytes long.
 Data: < ;              > 80 3B 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C63AA0FC60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:36:43 (72608): wrapper (7.9.26016): starting
01:36:43 (72608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
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
01:43:59 (72608): C:/Windows/system32/cmd.exe exited; CPU time 307.093750
01:43:59 (72608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 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: 7541720 bytes.
Dumping objects ->
{3850329} normal block at 0x000001D541FDE370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x000001D541FDDB20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850307} normal block at 0x000001D541FDE300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850296} normal block at 0x000001D5403931A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850285} normal block at 0x000001D540393130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850254} normal block at 0x000001D541ED1450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850243} normal block at 0x000001D5403E1000, 134 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) : {3850240} normal block at 0x000001D5403895F0, 8 bytes long.
 Data: <  3@&#213;   > 00 00 33 40 D5 01 00 00 
{3849438} normal block at 0x000001D5403E0E60, 134 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x000001D540389FA0, 8 bytes long.
 Data: < &#229;&#237;A&#213;   > 20 E5 ED 41 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D540380FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D540396AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D540396480, 16 bytes long.
 Data: <8p9@&#213;           > 38 70 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D540396430, 16 bytes long.
 Data: < p9@&#213;           > 10 70 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D54038EA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D5403962F0, 16 bytes long.
 Data: <&#232;o9@&#213;           > E8 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D540396250, 16 bytes long.
 Data: <&#192;o9@&#213;           > C0 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D540395B20, 16 bytes long.
 Data: < o9@&#213;           > 98 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D540395990, 16 bytes long.
 Data: <po9@&#213;           > 70 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D540392F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D540396390, 16 bytes long.
 Data: <hj9@&#213;           > 68 6A 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D54038EDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D540396200, 16 bytes long.
 Data: <@j9@&#213;           > 40 6A 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D5403961B0, 16 bytes long.
 Data: < j9@&#213;           > 18 6A 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D540396070, 16 bytes long.
 Data: <&#240;i9@&#213;           > F0 69 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D540395FD0, 16 bytes long.
 Data: <&#200;i9@&#213;           > C8 69 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5403965C0, 16 bytes long.
 Data: <&#160;i9@&#213;           > A0 69 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D540396160, 16 bytes long.
 Data: <xi9@&#213;           > 78 69 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D54038E9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D540395C60, 16 bytes long.
 Data: <Pi9@&#213;           > 50 69 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D540396950, 320 bytes long.
 Data: <`\9@&#213;   &#208;&#233;8@&#213;   > 60 5C 39 40 D5 01 00 00 D0 E9 38 40 D5 01 00 00 
{281} normal block at 0x000001D540395F80, 16 bytes long.
 Data: <Po9@&#213;           > 50 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D540396110, 16 bytes long.
 Data: <(o9@&#213;           > 28 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D54038E190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D540395F30, 16 bytes long.
 Data: < o9@&#213;           > 00 6F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D54038E250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D5403964D0, 16 bytes long.
 Data: <Hn9@&#213;           > 48 6E 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D540395AD0, 16 bytes long.
 Data: < n9@&#213;           > 20 6E 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D540395A80, 16 bytes long.
 Data: <&#248;m9@&#213;           > F8 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D540395A30, 16 bytes long.
 Data: <&#208;m9@&#213;           > D0 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D540395EE0, 16 bytes long.
 Data: <&#168;m9@&#213;           > A8 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D540395E90, 16 bytes long.
 Data: < m9@&#213;           > 80 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D540395E40, 16 bytes long.
 Data: < /9@&#213;           > 00 2F 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D540392F00, 40 bytes long.
 Data: <@^9@&#213;   P &#237;A&#213;   > 40 5E 39 40 D5 01 00 00 50 14 ED 41 D5 01 00 00 
{267} normal block at 0x000001D540395BC0, 16 bytes long.
 Data: <`m9@&#213;           > 60 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5403967F0, 16 bytes long.
 Data: <8m9@&#213;           > 38 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D54038E730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D540396520, 16 bytes long.
 Data: < m9@&#213;           > 10 6D 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D540396D10, 992 bytes long.
 Data: < e9@&#213;   0&#231;8@&#213;   > 20 65 39 40 D5 01 00 00 30 E7 38 40 D5 01 00 00 
{99} normal block at 0x000001D54038EF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D540389CD0, 16 bytes long.
 Data: <&#192;09@&#213;           > C0 30 39 40 D5 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D5403930C0, 40 bytes long.
 Data: <&#208;&#156;8@&#213;   p&#239;8@&#213;   > D0 9C 38 40 D5 01 00 00 70 EF 38 40 D5 01 00 00 
{76} normal block at 0x000001D540389AA0, 16 bytes long.
 Data: < &#234;ld&#247;           > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D540389640, 16 bytes long.
 Data: <@&#233;ld&#247;           > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D540389500, 16 bytes long.
 Data: <&#248;Wid&#247;           > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D540389C80, 16 bytes long.
 Data: <&#216;Wid&#247;           > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D540389320, 16 bytes long.
 Data: <P id&#247;           > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D540389F00, 16 bytes long.
 Data: <0 id&#247;           > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D540389C30, 16 bytes long.
 Data: <&#224; id&#247;           > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D540389B90, 16 bytes long.
 Data: <  id&#247;           > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D540389E10, 16 bytes long.
 Data: <p id&#247;           > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D540389FF0, 16 bytes long.
 Data: < &#192;gd&#247;           > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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