Task 38682494

Name	test_424-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND0527_0
Workunit	31624103
Created	27 Oct 2026, 7:57:18 UTC
Sent	27 Oct 2026, 7:57:24 UTC
Report deadline	1 Nov 2026, 7:57:24 UTC
Received	27 Oct 2026, 11:12:57 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	539539
Run time	1 hours 0 min 27 sec
CPU time	59 min 15 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,056.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	674.93 MB
Peak swap size	5.22 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:21:40 (2876): wrapper (7.9.26016): starting
09:21:40 (2876): 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
09:21:41 (2876): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:21:41 (2876): 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) : {3835183} normal block at 0x000002C6BBBF7660, 8 bytes long.
 Data: <        > 00 00 BC BB C6 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000002C6BD7A5CC0, 1080 bytes long.
 Data: <,I              > 2C 49 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002C6BBC00800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:44:55 (4416): wrapper (7.9.26016): starting
11:44:55 (4416): 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
12:12:42 (4416): C:/Windows/system32/cmd.exe exited; CPU time 1628.812500
12:12:42 (4416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 27229151 bytes.
Dumping objects ->
{1625} normal block at 0x0000021E861A2DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x0000021E861A2B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x0000021E861A2720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x0000021E861A2CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000021E861A28E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x0000021E8618C4D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000021E8618C430, 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) : {1536} normal block at 0x0000021E861A4140, 8 bytes long.
 Data: <        > 00 00 13 86 1E 02 00 00 
{908} normal block at 0x0000021E86185F00, 85 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 0x0000021E861A34C0, 8 bytes long.
 Data: < G      > 10 47 1A 86 1E 02 00 00 
{289} normal block at 0x0000021E8618D680, 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 0x0000021E861A3740, 16 bytes long.
 Data: < F              > 18 46 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E861A36F0, 16 bytes long.
 Data: < E              > F0 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021E8619EB00, 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 0x0000021E861A36A0, 16 bytes long.
 Data: < E              > C8 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021E861A3F10, 16 bytes long.
 Data: < E              > A0 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E861A4280, 16 bytes long.
 Data: <xE              > 78 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E861A3D80, 16 bytes long.
 Data: <PE              > 50 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E861A2C60, 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 0x0000021E861A4190, 16 bytes long.
 Data: < ^              > 98 5E 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E8619E5C0, 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 0x0000021E861A3CE0, 16 bytes long.
 Data: <p^              > 70 5E 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E861A41E0, 16 bytes long.
 Data: <H^              > 48 5E 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021E861A3C90, 16 bytes long.
 Data: < ^              > 20 5E 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E861A3330, 16 bytes long.
 Data: < ]              > F8 5D 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E861A40A0, 16 bytes long.
 Data: < ]              > D0 5D 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021E861A3600, 16 bytes long.
 Data: < ]              > A8 5D 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E8619E620, 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 0x0000021E861A3790, 16 bytes long.
 Data: < ]              > 80 5D 18 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021E86185D80, 320 bytes long.
 Data: < 7              > 90 37 1A 86 1E 02 00 00 20 E6 19 86 1E 02 00 00 
{268} normal block at 0x0000021E861A38D0, 16 bytes long.
 Data: <0E              > 30 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E861A3A10, 16 bytes long.
 Data: < E              > 08 45 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E8619EFE0, 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 0x0000021E861A3920, 16 bytes long.
 Data: < D              > E0 44 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E8619EE00, 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 0x0000021E861A39C0, 16 bytes long.
 Data: <(D              > 28 44 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E861A3BA0, 16 bytes long.
 Data: < D              > 00 44 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021E861A3650, 16 bytes long.
 Data: < C              > D8 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021E861A35B0, 16 bytes long.
 Data: < C              > B0 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021E861A3560, 16 bytes long.
 Data: < C              > 88 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021E861A3FB0, 16 bytes long.
 Data: <`C              > 60 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021E861A40F0, 16 bytes long.
 Data: <p(              > 70 28 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021E861A2870, 40 bytes long.
 Data: < @              > F0 40 1A 86 1E 02 00 00 D0 C4 18 86 1E 02 00 00 
{254} normal block at 0x0000021E861A3E20, 16 bytes long.
 Data: <@C              > 40 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021E861A3B00, 16 bytes long.
 Data: < C              > 18 43 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021E8619E500, 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 0x0000021E861A3470, 16 bytes long.
 Data: < B              > F0 42 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021E861A42F0, 992 bytes long.
 Data: <p4              > 70 34 1A 86 1E 02 00 00 00 E5 19 86 1E 02 00 00 
{86} normal block at 0x0000021E8619F280, 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 0x0000021E86198D00, 16 bytes long.
 Data: < .              > 20 2E 1A 86 1E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021E861A2E20, 40 bytes long.
 Data: <                > 00 8D 19 86 1E 02 00 00 80 F2 19 86 1E 02 00 00 
{63} normal block at 0x0000021E86198F30, 16 bytes long.
 Data: <  %             > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E86198E90, 16 bytes long.
 Data: <@ %             > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021E86199160, 16 bytes long.
 Data: < W"             > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021E86198800, 16 bytes long.
 Data: < W"             > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021E861987B0, 16 bytes long.
 Data: <P "             > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021E861990C0, 16 bytes long.
 Data: <0 "             > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021E86198530, 16 bytes long.
 Data: <  "             > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021E86199020, 16 bytes long.
 Data: <  "             > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021E86198CB0, 16 bytes long.
 Data: <p "             > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021E861983A0, 16 bytes long.
 Data: <                > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>