Task 38648378

Name test_474-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND7610_1
Workunit 31592311
Created 23 Oct 2026, 20:39:31 UTC
Sent 24 Oct 2026, 1:02:12 UTC
Report deadline 29 Oct 2026, 1:02:12 UTC
Received 24 Oct 2026, 4:20:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654681
Run time 24 min 58 sec
CPU time 22 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.89 MB
Peak swap size 6.85 GB
Peak disk usage 3.41 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:46:48 (36644): wrapper (7.9.26016): starting
00:46:48 (36644): 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
00:46:49 (36644): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:46:49 (36644): 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:\APPs\BOINC\Data\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 'D:\APPs\BOINC\Data\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) : {3835538} normal block at 0x000001F419A8DBA0, 8 bytes long.
 Data: <        > 00 00 EB 19 F4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834064} normal block at 0x000001F41BADBEE0, 1080 bytes long.
 Data: <\w      d       > 5C 77 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F419A91A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:08:40 (33420): wrapper (7.9.26016): starting
01:08:40 (33420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; D:\APPs\BOINC\Data\slots\0\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
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
01:20:15 (33420): C:/Windows/system32/cmd.exe exited; CPU time 682.171875
01:20:15 (33420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 bytes in 6 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: 13496258 bytes.
Dumping objects ->
{1869} normal block at 0x000002569C015570, 48 bytes long.
 Data: <PATH=D:\APPs\BOI> 50 41 54 48 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 
{1858} normal block at 0x000002569C0104E0, 32 bytes long.
 Data: <HOME=D:\APPs\BOI> 48 4F 4D 45 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 
{1847} normal block at 0x000002569C00FC40, 32 bytes long.
 Data: <TMP=D:\APPs\BOIN> 54 4D 50 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 4E 
{1836} normal block at 0x000002569C0105A0, 32 bytes long.
 Data: <TEMP=D:\APPs\BOI> 54 45 4D 50 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 
{1825} normal block at 0x000002569C015A40, 48 bytes long.
 Data: <TMPDIR=D:\APPs\B> 54 4D 50 44 49 52 3D 44 3A 5C 41 50 50 73 5C 42 
{1794} normal block at 0x000002569C0159D0, 48 bytes long.
 Data: <PATH=D:\APPs\BOI> 50 41 54 48 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 
..\api\boinc_api.cpp(309) : {1781} normal block at 0x000002569C017150, 8 bytes long.
 Data: <  E V   > 00 00 45 9C 56 02 00 00 
{308} normal block at 0x000002569C016340, 8 bytes long.
 Data: <0v  V   > 30 76 01 9C 56 02 00 00 
{299} normal block at 0x000002569C007080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002569C016480, 16 bytes long.
 Data: <8u  V           > 38 75 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002569C016DE0, 16 bytes long.
 Data: < u  V           > 10 75 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002569C00FAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002569C016C00, 16 bytes long.
 Data: < t  V           > E8 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002569C0162F0, 16 bytes long.
 Data: < t  V           > C0 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002569C016430, 16 bytes long.
 Data: < t  V           > 98 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002569C016D90, 16 bytes long.
 Data: <pt  V           > 70 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002569C015960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002569C017060, 16 bytes long.
 Data: <    V           > A8 BC FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002569C00FA60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002569C016F20, 16 bytes long.
 Data: <    V           > 80 BC FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002569C016D40, 16 bytes long.
 Data: <X   V           > 58 BC FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002569C016F70, 16 bytes long.
 Data: <0   V           > 30 BC FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002569C016B60, 16 bytes long.
 Data: <    V           > 08 BC FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002569C016E80, 16 bytes long.
 Data: <    V           > E0 BB FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002569C016CF0, 16 bytes long.
 Data: <    V           > B8 BB FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002569C010360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002569C0163E0, 16 bytes long.
 Data: <    V           > 90 BB FF 9B 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002569BFFBB90, 320 bytes long.
 Data: < c  V   `   V   > E0 63 01 9C 56 02 00 00 60 03 01 9C 56 02 00 00 
{278} normal block at 0x000002569C0165C0, 16 bytes long.
 Data: <Pt  V           > 50 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002569C0162A0, 16 bytes long.
 Data: <(t  V           > 28 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002569C00FA00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002569C016A20, 16 bytes long.
 Data: < t  V           > 00 74 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002569C010480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002569C016390, 16 bytes long.
 Data: <Hs  V           > 48 73 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002569C0171A0, 16 bytes long.
 Data: < s  V           > 20 73 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002569C017100, 16 bytes long.
 Data: < r  V           > F8 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002569C016BB0, 16 bytes long.
 Data: < r  V           > D0 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002569C016520, 16 bytes long.
 Data: < r  V           > A8 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002569C016B10, 16 bytes long.
 Data: < r  V           > 80 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002569C0167A0, 16 bytes long.
 Data: < X  V           > 10 58 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002569C015810, 40 bytes long.
 Data: < g  V    Y  V   > A0 67 01 9C 56 02 00 00 D0 59 01 9C 56 02 00 00 
{264} normal block at 0x000002569C016750, 16 bytes long.
 Data: <`r  V           > 60 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002569C016ED0, 16 bytes long.
 Data: <8r  V           > 38 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002569C00FD60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002569C016E30, 16 bytes long.
 Data: < r  V           > 10 72 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002569C017210, 992 bytes long.
 Data: <0n  V   `   V   > 30 6E 01 9C 56 02 00 00 60 FD 00 9C 56 02 00 00 
{96} normal block at 0x000002569C00FF40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002569C00E270, 16 bytes long.
 Data: < X  V           > F0 58 01 9C 56 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002569C0158F0, 40 bytes long.
 Data: <p   V   @   V   > 70 E2 00 9C 56 02 00 00 40 FF 00 9C 56 02 00 00 
{71} normal block at 0x000002569C00E630, 16 bytes long.
 Data: <  0             > 80 EA 30 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002569C00E590, 16 bytes long.
 Data: <@ 0             > 40 E9 30 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002569C00E400, 16 bytes long.
 Data: < W-             > F8 57 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002569C00DBE0, 16 bytes long.
 Data: < W-             > D8 57 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002569C00DDC0, 16 bytes long.
 Data: <P -             > 50 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002569C00DAA0, 16 bytes long.
 Data: <0 -             > 30 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002569C00DA50, 16 bytes long.
 Data: <  -             > E0 02 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002569C00E1D0, 16 bytes long.
 Data: <  -             > 10 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002569C00E4F0, 16 bytes long.
 Data: <p -             > 70 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002569C00DB40, 16 bytes long.
 Data: <  +             > 18 C0 2B 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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