Task 38676686

Name	test_104-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND7488_0
Workunit	31618588
Created	26 Oct 2026, 12:02:55 UTC
Sent	26 Oct 2026, 12:03:04 UTC
Report deadline	31 Oct 2026, 12:03:04 UTC
Received	26 Oct 2026, 14:33:50 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	629400
Run time	58 min 36 sec
CPU time	54 min 58 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,377.36 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	677.69 MB
Peak swap size	2.04 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:30:39 (15824): wrapper (7.9.26016): starting
14:30:39 (15824): 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
14:30:41 (15824): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:30:41 (15824): 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 'E:\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 'E:\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) : {3835371} normal block at 0x000001E3971777E0, 8 bytes long.
 Data: <        > 00 00 0F 97 E3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001E3992D5980, 1080 bytes long.
 Data: <,*              > 2C 2A 00 00 CD CD CD CD E0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E3971808A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:32:13 (10700): wrapper (7.9.26016): starting
15:32:13 (10700): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\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
16:32:53 (10700): C:/Windows/system32/cmd.exe exited; CPU time 3295.593750
16:32:53 (10700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 45996087 bytes.
Dumping objects ->
{1811} normal block at 0x0000020DF393D900, 48 bytes long.
 Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1800} normal block at 0x0000020DF393BA80, 32 bytes long.
 Data: <HOME=E:\Boinc\sl> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1789} normal block at 0x0000020DF393BAE0, 32 bytes long.
 Data: <TMP=E:\Boinc\slo> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{1778} normal block at 0x0000020DF393C380, 32 bytes long.
 Data: <TEMP=E:\Boinc\sl> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1767} normal block at 0x0000020DF393BCC0, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{1736} normal block at 0x0000020DF393DAC0, 48 bytes long.
 Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1725} normal block at 0x0000020DF392BD60, 85 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) : {1722} normal block at 0x0000020DF39420B0, 8 bytes long.
 Data: <        > 00 00 8B F3 0D 02 00 00 
{1002} normal block at 0x0000020DF392BC30, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x0000020DF3941A20, 8 bytes long.
 Data: <        > C0 13 94 F3 0D 02 00 00 
{291} normal block at 0x0000020DF3928CD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020DF3942560, 16 bytes long.
 Data: < 1              > 08 31 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020DF3942650, 16 bytes long.
 Data: < 0              > E0 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DF393C740, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020DF3942510, 16 bytes long.
 Data: < 0              > B8 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020DF3941F20, 16 bytes long.
 Data: < 0              > 90 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DF39424C0, 16 bytes long.
 Data: <h0              > 68 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020DF39423D0, 16 bytes long.
 Data: <@0              > 40 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020DF393D4A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020DF3941E80, 16 bytes long.
 Data: <H               > 48 C0 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DF393B9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020DF3941CA0, 16 bytes long.
 Data: <                > 20 C0 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DF3941C00, 16 bytes long.
 Data: <                > F8 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DF3941DE0, 16 bytes long.
 Data: <                > D0 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020DF39426F0, 16 bytes long.
 Data: <                > A8 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DF3941D40, 16 bytes long.
 Data: <                > 80 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020DF3941BB0, 16 bytes long.
 Data: <X               > 58 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DF393C140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020DF3942290, 16 bytes long.
 Data: <0               > 30 BF 92 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020DF392BF30, 320 bytes long.
 Data: < "      @       > 90 22 94 F3 0D 02 00 00 40 C1 93 F3 0D 02 00 00 
{270} normal block at 0x0000020DF3942240, 16 bytes long.
 Data: < 0              > 20 30 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020DF3942830, 16 bytes long.
 Data: < /              > F8 2F 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DF393B960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020DF3942790, 16 bytes long.
 Data: < /              > D0 2F 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020DF393C4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020DF3941D90, 16 bytes long.
 Data: < /              > 18 2F 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DF39421F0, 16 bytes long.
 Data: < .              > F0 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020DF3942970, 16 bytes long.
 Data: < .              > C8 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DF39422E0, 16 bytes long.
 Data: < .              > A0 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DF39421A0, 16 bytes long.
 Data: <x.              > 78 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020DF39426A0, 16 bytes long.
 Data: <P.              > 50 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020DF3942740, 16 bytes long.
 Data: <                > 20 D8 93 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020DF393D820, 40 bytes long.
 Data: <@'              > 40 27 94 F3 0D 02 00 00 C0 DA 93 F3 0D 02 00 00 
{256} normal block at 0x0000020DF3942150, 16 bytes long.
 Data: <0.              > 30 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020DF3942010, 16 bytes long.
 Data: < .              > 08 2E 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020DF393C7A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020DF3942060, 16 bytes long.
 Data: < -              > E0 2D 94 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020DF3942DE0, 992 bytes long.
 Data: <`               > 60 20 94 F3 0D 02 00 00 A0 C7 93 F3 0D 02 00 00 
{88} normal block at 0x0000020DF393B900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020DF3936D40, 16 bytes long.
 Data: <                > 80 D5 93 F3 0D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020DF393D580, 40 bytes long.
 Data: <@m              > 40 6D 93 F3 0D 02 00 00 00 B9 93 F3 0D 02 00 00 
{65} normal block at 0x0000020DF3937150, 16 bytes long.
 Data: <                > 80 EA 87 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020DF39370B0, 16 bytes long.
 Data: <@               > 40 E9 87 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020DF3937560, 16 bytes long.
 Data: < W              > F8 57 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020DF3937920, 16 bytes long.
 Data: < W              > D8 57 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020DF3937510, 16 bytes long.
 Data: <P               > 50 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020DF3936B10, 16 bytes long.
 Data: <0               > 30 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020DF3937470, 16 bytes long.
 Data: <                > E0 02 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020DF3936F70, 16 bytes long.
 Data: <                > 10 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020DF39374C0, 16 bytes long.
 Data: <p               > 70 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020DF3937420, 16 bytes long.
 Data: <                > 18 C0 82 13 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>