Task 38687922

Name	test_731-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6957_0
Workunit	31629293
Created	28 Oct 2026, 10:35:07 UTC
Sent	28 Oct 2026, 10:35:16 UTC
Report deadline	2 Nov 2026, 10:35:16 UTC
Received	28 Oct 2026, 11:46:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	653191
Run time	22 min 41 sec
CPU time	20 min 19 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	31,239.72 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	706.88 MB
Peak swap size	6.93 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:12:45 (10280): wrapper (7.9.26016): starting
12:12:45 (10280): 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
12:12:46 (10280): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:12:46 (10280): 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\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 'C:\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) : {3835512} normal block at 0x000001FF177CEA70, 8 bytes long.
 Data: <        > 00 00 BF 17 FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001FF19563770, 1080 bytes long.
 Data: <                > 18 16 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FF177D08B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:37:31 (15060): wrapper (7.9.26016): starting
12:37:31 (15060): 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\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
12:45:48 (15060): C:/Windows/system32/cmd.exe exited; CPU time 453.765625
12:45:48 (15060): 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: 7001098 bytes.
Dumping objects ->
{1946} normal block at 0x000001E4805F4A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1935} normal block at 0x000001E4805F4DD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1924} normal block at 0x000001E4805F4B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1913} normal block at 0x000001E4805F47B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1902} normal block at 0x000001E4805F4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1871} normal block at 0x000001E4805EE690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1860} normal block at 0x000001E4805DC100, 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) : {1857} normal block at 0x000001E4805F5880, 8 bytes long.
 Data: <  [     > 00 00 5B 80 E4 01 00 00 
{1058} normal block at 0x000001E4805DB400, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000001E4805F5B50, 8 bytes long.
 Data: <ph_     > 70 68 5F 80 E4 01 00 00 
{297} normal block at 0x000001E4805E6030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E4805F61E0, 16 bytes long.
 Data: <xg_             > 78 67 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E4805F55B0, 16 bytes long.
 Data: <Pg_             > 50 67 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4805F02C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E4805F5FB0, 16 bytes long.
 Data: <(g_             > 28 67 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4805F5380, 16 bytes long.
 Data: < g_             > 00 67 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4805F6190, 16 bytes long.
 Data: < f_             > D8 66 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4805F5330, 16 bytes long.
 Data: < f_             > B0 66 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4805F4900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E4805F5E70, 16 bytes long.
 Data: <( ^             > 28 E6 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4805EF900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E4805F5E20, 16 bytes long.
 Data: <  ^             > 00 E6 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4805F5A60, 16 bytes long.
 Data: <  ^             > D8 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4805F5A10, 16 bytes long.
 Data: <  ^             > B0 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E4805F5AB0, 16 bytes long.
 Data: <  ^             > 88 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4805F5DD0, 16 bytes long.
 Data: <` ^             > 60 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4805F56A0, 16 bytes long.
 Data: <8 ^             > 38 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4805EF840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E4805F6050, 16 bytes long.
 Data: <  ^             > 10 E5 5E 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4805EE510, 320 bytes long.
 Data: <P`_     @ ^     > 50 60 5F 80 E4 01 00 00 40 F8 5E 80 E4 01 00 00 
{276} normal block at 0x000001E4805F57E0, 16 bytes long.
 Data: < f_             > 90 66 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4805F5C40, 16 bytes long.
 Data: <hf_             > 68 66 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4805EFBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E4805F5BA0, 16 bytes long.
 Data: <@f_             > 40 66 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4805EF8A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E4805F60A0, 16 bytes long.
 Data: < e_             > 88 65 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E4805F5F60, 16 bytes long.
 Data: <`e_             > 60 65 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4805F5470, 16 bytes long.
 Data: <8e_             > 38 65 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4805F5F10, 16 bytes long.
 Data: < e_             > 10 65 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4805F5D80, 16 bytes long.
 Data: < d_             > E8 64 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4805F5B00, 16 bytes long.
 Data: < d_             > C0 64 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4805F5D30, 16 bytes long.
 Data: <`M_             > 60 4D 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4805F4D60, 40 bytes long.
 Data: <0]_       ^     > 30 5D 5F 80 E4 01 00 00 90 E6 5E 80 E4 01 00 00 
{262} normal block at 0x000001E4805F5420, 16 bytes long.
 Data: < d_             > A0 64 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4805F58D0, 16 bytes long.
 Data: <xd_             > 78 64 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4805EFA80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E4805F5BF0, 16 bytes long.
 Data: <Pd_             > 50 64 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4805F6450, 992 bytes long.
 Data: < [_       ^     > F0 5B 5F 80 E4 01 00 00 80 FA 5E 80 E4 01 00 00 
{94} normal block at 0x000001E4805EFE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E4805EE770, 16 bytes long.
 Data: < J_             > C0 4A 5F 80 E4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E4805F4AC0, 40 bytes long.
 Data: <p ^     @ ^     > 70 E7 5E 80 E4 01 00 00 40 FE 5E 80 E4 01 00 00 
{71} normal block at 0x000001E4805EF120, 16 bytes long.
 Data: <                > 80 EA 94 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E4805EEE50, 16 bytes long.
 Data: <@               > 40 E9 94 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E4805EEC70, 16 bytes long.
 Data: < W              > F8 57 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E4805EF5D0, 16 bytes long.
 Data: < W              > D8 57 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4805EF1C0, 16 bytes long.
 Data: <P               > 50 04 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4805EEC20, 16 bytes long.
 Data: <0               > 30 04 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4805EECC0, 16 bytes long.
 Data: <                > E0 02 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4805EEB80, 16 bytes long.
 Data: <                > 10 04 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4805EEAE0, 16 bytes long.
 Data: <p               > 70 04 91 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4805EF3A0, 16 bytes long.
 Data: <                > 18 C0 8F 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>