Task 38651704

Name test_958-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND5163_0
Workunit 31596033
Created 24 Oct 2026, 2:20:56 UTC
Sent 24 Oct 2026, 2:29:40 UTC
Report deadline 29 Oct 2026, 2:29:40 UTC
Received 24 Oct 2026, 6:37:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 1 hours 4 min 46 sec
CPU time 23 min 36 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 893.59 MB
Peak swap size 5.26 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
23:40:25 (25404): wrapper (7.9.26016): starting
23:40:25 (25404): 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
23:40:27 (25404): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:27 (25404): 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\0\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\0\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 0x000002CD588494A0, 8 bytes long.
 Data: <  +Z    > 00 00 2B 5A CD 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000002CD5A717810, 1080 bytes long.
 Data: <        `       > C8 0B 00 00 CD CD CD CD 60 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002CD58840570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:32:03 (22840): wrapper (7.9.26016): starting
02:32:03 (22840): 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\0\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
02:33:44 (22840): C:/Windows/system32/cmd.exe exited; CPU time 54.328125
02:33:44 (22840): 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: 1854114 bytes.
Dumping objects ->
{3850329} normal block at 0x00000206B9F6D420, 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 0x00000206B9F6D730, 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 0x00000206B9F6D2D0, 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 0x00000206B82A2900, 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 0x00000206B82A2820, 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 0x00000206B82C7530, 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 0x00000206B9F95580, 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 0x00000206B8299930, 8 bytes long.
 Data: <  &#211;&#185;    > 00 00 D3 B9 06 02 00 00 
{3849438} normal block at 0x00000206B9F958C0, 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 0x00000206B8298AD0, 8 bytes long.
 Data: <p&#234;&#232;&#185;    > 70 EA E8 B9 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000206B8290650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000206B828DD40, 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 0x00000206B82A4730, 16 bytes long.
 Data: <hR*&#184;            > 68 52 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000206B82A3E70, 16 bytes long.
 Data: <@R*&#184;            > 40 52 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000206B829D920, 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 0x00000206B82A3FB0, 16 bytes long.
 Data: < R*&#184;            > 18 52 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000206B82A4230, 16 bytes long.
 Data: <&#240;Q*&#184;            > F0 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206B82A4690, 16 bytes long.
 Data: <&#200;Q*&#184;            > C8 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000206B82A4190, 16 bytes long.
 Data: <&#160;Q*&#184;            > A0 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000206B82A26D0, 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 0x00000206B82A45F0, 16 bytes long.
 Data: <&#216;&#220;(&#184;            > D8 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206B829E460, 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 0x00000206B82A3DD0, 16 bytes long.
 Data: <&#176;&#220;(&#184;            > B0 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000206B82A4550, 16 bytes long.
 Data: < &#220;(&#184;            > 88 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206B82A4C30, 16 bytes long.
 Data: <`&#220;(&#184;            > 60 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000206B82A3E20, 16 bytes long.
 Data: <8&#220;(&#184;            > 38 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000206B82A47D0, 16 bytes long.
 Data: < &#220;(&#184;            > 10 DC 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206B82A4C80, 16 bytes long.
 Data: <&#232;&#219;(&#184;            > E8 DB 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000206B829E700, 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 0x00000206B82A4140, 16 bytes long.
 Data: <&#192;&#219;(&#184;            > C0 DB 28 B8 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206B828DBC0, 320 bytes long.
 Data: <@A*&#184;     &#231;)&#184;    > 40 41 2A B8 06 02 00 00 00 E7 29 B8 06 02 00 00 
{281} normal block at 0x00000206B82A4D20, 16 bytes long.
 Data: < Q*&#184;            > 80 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206B82A41E0, 16 bytes long.
 Data: <XQ*&#184;            > 58 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000206B829E100, 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 0x00000206B82A45A0, 16 bytes long.
 Data: <0Q*&#184;            > 30 51 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000206B829E6A0, 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 0x00000206B82A3F60, 16 bytes long.
 Data: <xP*&#184;            > 78 50 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000206B82A3EC0, 16 bytes long.
 Data: <PP*&#184;            > 50 50 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000206B82A49B0, 16 bytes long.
 Data: <(P*&#184;            > 28 50 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206B82A4640, 16 bytes long.
 Data: < P*&#184;            > 00 50 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000206B82A4B90, 16 bytes long.
 Data: <&#216;O*&#184;            > D8 4F 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206B82A4960, 16 bytes long.
 Data: <&#176;O*&#184;            > B0 4F 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206B82A4500, 16 bytes long.
 Data: <&#240;%*&#184;            > F0 25 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206B82A25F0, 40 bytes long.
 Data: < E*&#184;    0u,&#184;    > 00 45 2A B8 06 02 00 00 30 75 2C B8 06 02 00 00 
{267} normal block at 0x00000206B82A4410, 16 bytes long.
 Data: < O*&#184;            > 90 4F 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000206B82A4370, 16 bytes long.
 Data: <hO*&#184;            > 68 4F 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206B829DCE0, 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 0x00000206B82A40F0, 16 bytes long.
 Data: <@O*&#184;            > 40 4F 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000206B82A4F40, 992 bytes long.
 Data: <&#240;@*&#184;    &#224;&#220;)&#184;    > F0 40 2A B8 06 02 00 00 E0 DC 29 B8 06 02 00 00 
{99} normal block at 0x00000206B829E580, 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 0x00000206B8298BC0, 16 bytes long.
 Data: < (*&#184;            > 90 28 2A B8 06 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000206B82A2890, 40 bytes long.
 Data: <&#192;&#139;)&#184;     &#229;)&#184;    > C0 8B 29 B8 06 02 00 00 80 E5 29 B8 06 02 00 00 
{76} normal block at 0x00000206B8298B70, 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 0x00000206B8299750, 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 0x00000206B8299520, 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 0x00000206B82989E0, 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 0x00000206B82994D0, 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 0x00000206B8299840, 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 0x00000206B8298DF0, 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 0x00000206B8298A80, 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 0x00000206B8299250, 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 0x00000206B8299700, 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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