Task 38655105

Name test_601-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND5039_0
Workunit 31598885
Created 24 Oct 2026, 8:25:31 UTC
Sent 24 Oct 2026, 8:25:43 UTC
Report deadline 29 Oct 2026, 8:25:43 UTC
Received 26 Oct 2026, 8:07:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653984
Run time 1 hours 11 min 11 sec
CPU time 1 hours 6 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,792.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 840.56 MB
Peak swap size 5.24 GB
Peak disk usage 3.39 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:23:37 (13612): wrapper (7.9.26016): starting
16:23:37 (13612): 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
16:23:40 (13612): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:23:40 (13612): 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 'D:\ProgramData\BOINC\slots\3\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 'D:\ProgramData\BOINC\slots\3\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) : {3835371} normal block at 0x000002A32152F8E0, 8 bytes long.
 Data: <   !    > 00 00 B4 21 A3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002A3232E3000, 1080 bytes long.
 Data: <X               > 58 15 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A321530850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:50:15 (8044): wrapper (7.9.26016): starting
17:50:15 (8044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000020E2D6E5C70, 8 bytes long.
 Data: <   -    > 00 00 B9 2D 0E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020E2D6E67D0, 1080 bytes long.
 Data: < 2      ,       > 84 32 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
11:44:02 (16568): wrapper (7.9.26016): starting
11:44:02 (16568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x00000243D8855F40, 8 bytes long.
 Data: <    C   > 00 00 CA D8 43 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000243D8856500, 1080 bytes long.
 Data: <        X       > 18 0B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
12:08:17 (10844): wrapper (7.9.26016): starting
12:08:17 (10844): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000019B238C6390, 8 bytes long.
 Data: <   #    > 00 00 C4 23 9B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000019B238C65E0, 1080 bytes long.
 Data: < 7      L       > A0 37 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
12:31:32 (15512): wrapper (7.9.26016): starting
12:31:32 (15512): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x000001DF54546030, 8 bytes long.
 Data: <   T    > 00 00 A3 54 DF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001DF545467D0, 1080 bytes long.
 Data: < 0      \       > 1C 30 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
12:54:47 (15828): wrapper (7.9.26016): starting
12:54:47 (15828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\3\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
13:04:52 (15828): C:/Windows/system32/cmd.exe exited; CPU time 547.640625
13:04:52 (15828): 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: 7993606 bytes.
Dumping objects ->
{1807} normal block at 0x0000028F418C4970, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1796} normal block at 0x0000028F418C4890, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1785} normal block at 0x0000028F418C4660, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1774} normal block at 0x0000028F418C45F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1763} normal block at 0x0000028F418C4CF0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{1732} normal block at 0x0000028F418AEF50, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{1721} normal block at 0x0000028F418AB5F0, 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) : {1718} normal block at 0x0000028F418C5E60, 8 bytes long.
 Data: <  2C    > 00 00 32 43 8F 02 00 00 
{1000} normal block at 0x0000028F418AE430, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x0000028F418C5D20, 8 bytes long.
 Data: < g A    > 90 67 8C 41 8F 02 00 00 
{295} normal block at 0x0000028F418B6590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000028F418C5820, 16 bytes long.
 Data: < V A            > 88 56 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028F418C6040, 16 bytes long.
 Data: <`V A            > 60 56 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028F418BF490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000028F418C6360, 16 bytes long.
 Data: <8V A            > 38 56 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028F418C6310, 16 bytes long.
 Data: < V A            > 10 56 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028F418C58C0, 16 bytes long.
 Data: < U A            > E8 55 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028F418C6220, 16 bytes long.
 Data: < U A            > C0 55 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028F418C4900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000028F418C5C80, 16 bytes long.
 Data: <   A            > A8 8F 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028F418BEFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000028F418C5C30, 16 bytes long.
 Data: <   A            > 80 8F 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028F418C59B0, 16 bytes long.
 Data: <X  A            > 58 8F 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028F418C5F00, 16 bytes long.
 Data: <0  A            > 30 8F 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028F418C5CD0, 16 bytes long.
 Data: <   A            > 08 8F 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028F418C6450, 16 bytes long.
 Data: <   A            > E0 8E 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F418C61D0, 16 bytes long.
 Data: <   A            > B8 8E 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028F418BECB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000028F418C6180, 16 bytes long.
 Data: <   A            > 90 8E 8B 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028F418B8E90, 320 bytes long.
 Data: < a A       A    > 80 61 8C 41 8F 02 00 00 B0 EC 8B 41 8F 02 00 00 
{274} normal block at 0x0000028F418C5D70, 16 bytes long.
 Data: < U A            > A0 55 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F418C6270, 16 bytes long.
 Data: <xU A            > 78 55 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028F418BF370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000028F418C5AF0, 16 bytes long.
 Data: <PU A            > 50 55 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028F418BE9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000028F418C62C0, 16 bytes long.
 Data: < T A            > 98 54 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028F418C6590, 16 bytes long.
 Data: <pT A            > 70 54 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028F418C5BE0, 16 bytes long.
 Data: <HT A            > 48 54 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028F418C5FA0, 16 bytes long.
 Data: < T A            > 20 54 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028F418C5910, 16 bytes long.
 Data: < S A            > F8 53 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028F418BF940, 16 bytes long.
 Data: < S A            > D0 53 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F418BFDF0, 16 bytes long.
 Data: < F A            > D0 46 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028F418C46D0, 40 bytes long.
 Data: <   A    P  A    > F0 FD 8B 41 8F 02 00 00 50 EF 8A 41 8F 02 00 00 
{260} normal block at 0x0000028F418C0250, 16 bytes long.
 Data: < S A            > B0 53 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028F418C03E0, 16 bytes long.
 Data: < S A            > 88 53 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028F418BEF50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000028F418BF8A0, 16 bytes long.
 Data: <`S A            > 60 53 8C 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028F418C5360, 992 bytes long.
 Data: <   A    P  A    > A0 F8 8B 41 8F 02 00 00 50 EF 8B 41 8F 02 00 00 
{92} normal block at 0x0000028F418BF310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000028F418C0070, 16 bytes long.
 Data: <   A            > E0 EE 8A 41 8F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028F418AEEE0, 40 bytes long.
 Data: <p  A       A    > 70 00 8C 41 8F 02 00 00 10 F3 8B 41 8F 02 00 00 
{69} normal block at 0x0000028F418C05C0, 16 bytes long.
 Data: <  !y            > 80 EA 21 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028F418C04D0, 16 bytes long.
 Data: <@ !y            > 40 E9 21 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028F418BFB70, 16 bytes long.
 Data: < W y            > F8 57 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028F418BFEE0, 16 bytes long.
 Data: < W y            > D8 57 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028F418BFF80, 16 bytes long.
 Data: <P  y            > 50 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028F418C02F0, 16 bytes long.
 Data: <0  y            > 30 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028F418BFF30, 16 bytes long.
 Data: <   y            > E0 02 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028F418C00C0, 16 bytes long.
 Data: <   y            > 10 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028F418C02A0, 16 bytes long.
 Data: <p  y            > 70 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028F418C0020, 16 bytes long.
 Data: <   y            > 18 C0 1C 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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