Task 38678101

Name	test_597-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND5344_0
Workunit	31619939
Created	26 Oct 2026, 16:22:05 UTC
Sent	26 Oct 2026, 16:22:09 UTC
Report deadline	31 Oct 2026, 16:22:09 UTC
Received	26 Oct 2026, 19:09:56 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	140554
Run time	32 min 46 sec
CPU time	32 min 46 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	35,585.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	704.68 MB
Peak swap size	13.02 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:38:13 (44844): wrapper (7.9.26016): starting
10:38:13 (44844): 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
10:38:15 (44844): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:38:15 (44844): 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\7\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\7\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) : {3835144} normal block at 0x000001F0009198F0, 8 bytes long.
 Data: <  f     > 00 00 66 02 F0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F00245EB80, 1080 bytes long.
 Data: <h^              > 68 5E 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F000923310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:50:48 (50324): wrapper (7.9.26016): starting
11:50:48 (50324): 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\7\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
12:09:19 (50324): C:/Windows/system32/cmd.exe exited; CPU time 1241.656250
12:09:19 (50324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 18960328 bytes.
Dumping objects ->
{1579} normal block at 0x000001E4AA0EE500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1568} normal block at 0x000001E4AA0EE490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1557} normal block at 0x000001E4AA0EE260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1546} normal block at 0x000001E4AA0EE7A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000001E4AA0EE5E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1504} normal block at 0x000001E4AA0D67F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1493} normal block at 0x000001E4AA0DCAE0, 102 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) : {1490} normal block at 0x000001E4AA0F26F0, 8 bytes long.
 Data: <        > 00 00 B1 AB E4 01 00 00 
{886} normal block at 0x000001E4AA0DCBA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000001E4AA0F3500, 8 bytes long.
 Data: < N      > 90 4E 0F AA E4 01 00 00 
{296} normal block at 0x000001E4AA0DB450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E4AA0F3410, 16 bytes long.
 Data: < M              > 98 4D 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4AA0F2A10, 16 bytes long.
 Data: <pM              > 70 4D 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E4AA0EC8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E4AA0F31E0, 16 bytes long.
 Data: <HM              > 48 4D 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4AA0F3190, 16 bytes long.
 Data: < M              > 20 4D 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4AA0F33C0, 16 bytes long.
 Data: < L              > F8 4C 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4AA0F35F0, 16 bytes long.
 Data: < L              > D0 4C 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4AA0EE810, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E4AA0F35A0, 16 bytes long.
 Data: <X               > 58 CF 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4AA0ED020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E4AA0F3050, 16 bytes long.
 Data: <0               > 30 CF 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4AA0F2F10, 16 bytes long.
 Data: <                > 08 CF 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4AA0F2DD0, 16 bytes long.
 Data: <                > E0 CE 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4AA0F30F0, 16 bytes long.
 Data: <                > B8 CE 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4AA0F3000, 16 bytes long.
 Data: <                > 90 CE 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4AA0F2830, 16 bytes long.
 Data: <h               > 68 CE 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4AA0EC840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E4AA0F2D30, 16 bytes long.
 Data: <@               > 40 CE 0D AA E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4AA0DCE40, 320 bytes long.
 Data: <0-      @       > 30 2D 0F AA E4 01 00 00 40 C8 0E AA E4 01 00 00 
{275} normal block at 0x000001E4AA0F27E0, 16 bytes long.
 Data: < L              > B0 4C 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4AA0F2E70, 16 bytes long.
 Data: < L              > 88 4C 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E4AA0ECF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E4AA0F34B0, 16 bytes long.
 Data: <`L              > 60 4C 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4AA0ECAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E4AA0F2AB0, 16 bytes long.
 Data: < K              > A8 4B 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4AA0F3460, 16 bytes long.
 Data: < K              > 80 4B 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4AA0F2970, 16 bytes long.
 Data: <XK              > 58 4B 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4AA0F3550, 16 bytes long.
 Data: <0K              > 30 4B 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4AA0F2880, 16 bytes long.
 Data: < K              > 08 4B 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4AA0F3370, 16 bytes long.
 Data: < J              > E0 4A 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4AA0F2C90, 16 bytes long.
 Data: <                > B0 E3 0E AA E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4AA0EE3B0, 40 bytes long.
 Data: < ,       g      > 90 2C 0F AA E4 01 00 00 F0 67 0D AA E4 01 00 00 
{261} normal block at 0x000001E4AA0F32D0, 16 bytes long.
 Data: < J              > C0 4A 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4AA0F3280, 16 bytes long.
 Data: < J              > 98 4A 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4AA0EC7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E4AA0F2EC0, 16 bytes long.
 Data: <pJ              > 70 4A 0F AA E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E4AA0F4A70, 992 bytes long.
 Data: < .              > C0 2E 0F AA E4 01 00 00 E0 C7 0E AA E4 01 00 00 
{93} normal block at 0x000001E4AA0ED320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E4AA0E7C10, 16 bytes long.
 Data: <p               > 70 E5 0E AA E4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E4AA0EE570, 40 bytes long.
 Data: < |              > 10 7C 0E AA E4 01 00 00 20 D3 0E AA E4 01 00 00 
{70} normal block at 0x000001E4AA0E7A80, 16 bytes long.
 Data: <                > 80 EA 00 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E4AA0E83E0, 16 bytes long.
 Data: <@               > 40 E9 00 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4AA0E8430, 16 bytes long.
 Data: < W              > F8 57 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4AA0E81B0, 16 bytes long.
 Data: < W              > D8 57 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4AA0E8520, 16 bytes long.
 Data: <P               > 50 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4AA0E78F0, 16 bytes long.
 Data: <0               > 30 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4AA0E8340, 16 bytes long.
 Data: <                > E0 02 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4AA0E7D50, 16 bytes long.
 Data: <                > 10 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4AA0E7EE0, 16 bytes long.
 Data: <p               > 70 04 FD F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4AA0E80C0, 16 bytes long.
 Data: <                > 18 C0 FB F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>