Task 38677005
| Name | test_657-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND0005_0 |
| Workunit | 31618892 |
| Created | 26 Oct 2026, 12:57:56 UTC |
| Sent | 26 Oct 2026, 12:58:04 UTC |
| Report deadline | 31 Oct 2026, 12:58:04 UTC |
| Received | 27 Oct 2026, 2:32:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 585486 |
| Run time | 31 min 35 sec |
| CPU time | 30 min 13 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 21,377.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.76 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:59:33 (28320): wrapper (7.9.26016): starting
07:59:33 (28320): 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
07:59:35 (28320): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:59:35 (28320): 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\14\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\14\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835177} normal block at 0x000002154D150610, 8 bytes long.
Data: < YM > 00 00 59 4D 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002154EE546D0, 1080 bytes long.
Data: < p < > E4 70 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002154D151080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:00:00 (24528): wrapper (7.9.26016): starting
21:00:00 (24528): 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\14\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
21:31:33 (24528): C:/Windows/system32/cmd.exe exited; CPU time 1813.453125
21:31:33 (24528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 42528973 bytes.
Dumping objects ->
{1609} normal block at 0x0000017995645BE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x0000017995645A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1587} normal block at 0x0000017995645DA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1576} normal block at 0x0000017995645B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x0000017995645E10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1534} normal block at 0x0000017995646220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1521} normal block at 0x0000017995646E40, 8 bytes long.
Data: < y > 00 00 B9 95 79 01 00 00
{307} normal block at 0x00000179956472A0, 8 bytes long.
Data: <0wd y > 30 77 64 95 79 01 00 00
{298} normal block at 0x00000179956375C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000017995646710, 16 bytes long.
Data: <8vd y > 38 76 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000179956467B0, 16 bytes long.
Data: < vd y > 10 76 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017995640970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000017995646800, 16 bytes long.
Data: < ud y > E8 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017995646F30, 16 bytes long.
Data: < ud y > C0 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017995646580, 16 bytes long.
Data: < ud y > 98 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017995646F80, 16 bytes long.
Data: <pud y > 70 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017995645B00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000017995646990, 16 bytes long.
Data: <X`d y > 58 60 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017995640850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000017995646530, 16 bytes long.
Data: <0`d y > 30 60 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017995646490, 16 bytes long.
Data: < `d y > 08 60 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000179956470C0, 16 bytes long.
Data: < _d y > E0 5F 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017995646E90, 16 bytes long.
Data: < _d y > B8 5F 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017995646EE0, 16 bytes long.
Data: < _d y > 90 5F 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017995646A80, 16 bytes long.
Data: <h_d y > 68 5F 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017995640F70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000017995647070, 16 bytes long.
Data: <@_d y > 40 5F 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017995645F40, 320 bytes long.
Data: <ppd y p d y > 70 70 64 95 79 01 00 00 70 0F 64 95 79 01 00 00
{277} normal block at 0x0000017995646CB0, 16 bytes long.
Data: <Pud y > 50 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017995646C60, 16 bytes long.
Data: <(ud y > 28 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017995640670, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000017995646D00, 16 bytes long.
Data: < ud y > 00 75 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000179956406D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000017995646C10, 16 bytes long.
Data: <Htd y > 48 74 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017995646DF0, 16 bytes long.
Data: < td y > 20 74 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017995646DA0, 16 bytes long.
Data: < sd y > F8 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017995646B20, 16 bytes long.
Data: < sd y > D0 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017995646D50, 16 bytes long.
Data: < sd y > A8 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000179956463F0, 16 bytes long.
Data: < sd y > 80 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000179956463A0, 16 bytes long.
Data: <`Xd y > 60 58 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017995645860, 40 bytes long.
Data: < cd y bd y > A0 63 64 95 79 01 00 00 20 62 64 95 79 01 00 00
{263} normal block at 0x0000017995647020, 16 bytes long.
Data: <`sd y > 60 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000179956464E0, 16 bytes long.
Data: <8sd y > 38 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017995640790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000179956465D0, 16 bytes long.
Data: < sd y > 10 73 64 95 79 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017995647310, 992 bytes long.
Data: < ed y d y > D0 65 64 95 79 01 00 00 90 07 64 95 79 01 00 00
{95} normal block at 0x0000017995640B50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000179956401D0, 16 bytes long.
Data: < c y > 20 EE 63 95 79 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001799563EE20, 40 bytes long.
Data: < d y P d y > D0 01 64 95 79 01 00 00 50 0B 64 95 79 01 00 00
{72} normal block at 0x000001799563FD20, 16 bytes long.
Data: < > 80 EA 96 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001799563FA50, 16 bytes long.
Data: <@ > 40 E9 96 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001799563F5A0, 16 bytes long.
Data: < W > F8 57 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001799563F690, 16 bytes long.
Data: < W > D8 57 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001799563FF50, 16 bytes long.
Data: <P > 50 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001799563F910, 16 bytes long.
Data: <0 > 30 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001799563F5F0, 16 bytes long.
Data: < > E0 02 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001799563F7D0, 16 bytes long.
Data: < > 10 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001799563F780, 16 bytes long.
Data: <p > 70 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001799563F550, 16 bytes long.
Data: < > 18 C0 91 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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