Task 38677717

Name	test_684-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1343_0
Workunit	31619576
Created	26 Oct 2026, 15:11:21 UTC
Sent	26 Oct 2026, 15:11:28 UTC
Report deadline	31 Oct 2026, 15:11:28 UTC
Received	26 Oct 2026, 17:44:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	562435
Run time	1 hours 47 min 10 sec
CPU time	1 hours 38 min 26 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	5,156.89 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	658.27 MB
Peak swap size	2.19 GB
Peak disk usage	4.15 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:58:49 (8564): wrapper (7.9.26016): starting
09:58:49 (8564): 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
09:58:52 (8564): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:58:52 (8564): 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) : {3835162} normal block at 0x0000021BD68679B0, 8 bytes long.
 Data: <        > 00 00 20 D8 1B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000021BD8512870, 1080 bytes long.
 Data: < %              > F8 25 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021BD6870DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:02:40 (8060): wrapper (7.9.26016): starting
11:02:40 (8060): 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
11:44:03 (8060): C:/Windows/system32/cmd.exe exited; CPU time 2335.421875
11:44:03 (8060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 27092246 bytes.
Dumping objects ->
{1604} normal block at 0x000002213B88C340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x000002213B88BEE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x000002213B88C570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1571} normal block at 0x000002213B88BE70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1560} normal block at 0x000002213B88C1F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1529} normal block at 0x000002213B876700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000002213B893650, 235 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) : {1515} normal block at 0x000002213B892970, 8 bytes long.
 Data: <  %=!   > 00 00 25 3D 21 02 00 00 
{908} normal block at 0x000002213B8939E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000002213B8926A0, 8 bytes long.
 Data: <@D ;!   > 40 44 89 3B 21 02 00 00 
{289} normal block at 0x000002213B87D9A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002213B8926F0, 16 bytes long.
 Data: <HC ;!           > 48 43 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002213B892650, 16 bytes long.
 Data: < C ;!           > 20 43 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002213B88DE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002213B891E80, 16 bytes long.
 Data: < B ;!           > F8 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002213B891C50, 16 bytes long.
 Data: < B ;!           > D0 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002213B892470, 16 bytes long.
 Data: < B ;!           > A8 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002213B892B50, 16 bytes long.
 Data: < B ;!           > 80 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002213B88C260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002213B891E30, 16 bytes long.
 Data: <X[ ;!           > 58 5B 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002213B88D6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002213B891DE0, 16 bytes long.
 Data: <0[ ;!           > 30 5B 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002213B8920B0, 16 bytes long.
 Data: < [ ;!           > 08 5B 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002213B891D90, 16 bytes long.
 Data: < Z ;!           > E0 5A 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002213B892420, 16 bytes long.
 Data: < Z ;!           > B8 5A 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002213B892330, 16 bytes long.
 Data: < Z ;!           > 90 5A 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002213B891D40, 16 bytes long.
 Data: <hZ ;!           > 68 5A 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002213B88D950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002213B891FC0, 16 bytes long.
 Data: <@Z ;!           > 40 5A 87 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002213B875A40, 320 bytes long.
 Data: <   ;!   P  ;!   > C0 1F 89 3B 21 02 00 00 50 D9 88 3B 21 02 00 00 
{268} normal block at 0x000002213B8923D0, 16 bytes long.
 Data: <`B ;!           > 60 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002213B8921F0, 16 bytes long.
 Data: <8B ;!           > 38 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002213B88D1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002213B8922E0, 16 bytes long.
 Data: < B ;!           > 10 42 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002213B88E070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002213B892AB0, 16 bytes long.
 Data: <XA ;!           > 58 41 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002213B892600, 16 bytes long.
 Data: <0A ;!           > 30 41 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002213B892380, 16 bytes long.
 Data: < A ;!           > 08 41 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002213B892A60, 16 bytes long.
 Data: < @ ;!           > E0 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002213B892B00, 16 bytes long.
 Data: < @ ;!           > B8 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002213B8928D0, 16 bytes long.
 Data: < @ ;!           > 90 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002213B892830, 16 bytes long.
 Data: <   ;!           > 80 C1 88 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002213B88C180, 40 bytes long.
 Data: <0( ;!    g ;!   > 30 28 89 3B 21 02 00 00 00 67 87 3B 21 02 00 00 
{254} normal block at 0x000002213B892880, 16 bytes long.
 Data: <p@ ;!           > 70 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002213B891CF0, 16 bytes long.
 Data: <H@ ;!           > 48 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002213B88D5F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002213B892060, 16 bytes long.
 Data: < @ ;!           > 20 40 89 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002213B894020, 992 bytes long.
 Data: <`  ;!      ;!   > 60 20 89 3B 21 02 00 00 F0 D5 88 3B 21 02 00 00 
{86} normal block at 0x000002213B88D710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002213B887870, 16 bytes long.
 Data: <   ;!           > 00 C5 88 3B 21 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002213B88C500, 40 bytes long.
 Data: <px ;!      ;!   > 70 78 88 3B 21 02 00 00 10 D7 88 3B 21 02 00 00 
{63} normal block at 0x000002213B887CD0, 16 bytes long.
 Data: <   ^            > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002213B887EB0, 16 bytes long.
 Data: <@  ^            > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002213B887D20, 16 bytes long.
 Data: < W ^            > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002213B8872D0, 16 bytes long.
 Data: < W ^            > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002213B887500, 16 bytes long.
 Data: <P  ^            > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002213B888130, 16 bytes long.
 Data: <0  ^            > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002213B8878C0, 16 bytes long.
 Data: <   ^            > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002213B8876E0, 16 bytes long.
 Data: <   ^            > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002213B888090, 16 bytes long.
 Data: <p  ^            > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002213B887AF0, 16 bytes long.
 Data: <   ^            > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>