Task 38653844
| Name | test_221-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND8987_0 |
| Workunit | 31597727 |
| Created | 24 Oct 2026, 6:16:27 UTC |
| Sent | 24 Oct 2026, 6:23:00 UTC |
| Report deadline | 29 Oct 2026, 6:23:00 UTC |
| Received | 24 Oct 2026, 7:44:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 35 min 38 sec |
| CPU time | 31 min 51 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 20,847.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.22 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:04:44 (5992): wrapper (7.9.26016): starting
00:04:44 (5992): 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
00:04:45 (5992): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:04:45 (5992): 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) : {3835123} normal block at 0x0000016A0C59EF50, 8 bytes long.
Data: < j > 00 00 A5 0C 6A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000016A0E195940, 1080 bytes long.
Data: < l > EC 6C 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000016A0C5A2670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:17:12 (7736): wrapper (7.9.26016): starting
00:17:12 (7736): 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
00:43:29 (7736): C:/Windows/system32/cmd.exe exited; CPU time 1453.203125
00:43:29 (7736): 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: 32761802 bytes.
Dumping objects ->
{1550} normal block at 0x000002546E174D60, 48 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 0x000002546E1751C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x000002546E175230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x000002546E175000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x000002546E174F20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x000002546E160AE0, 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) : {1462} normal block at 0x000002546E177620, 8 bytes long.
Data: < znT > 00 00 7A 6E 54 02 00 00
{312} normal block at 0x000002546E177170, 8 bytes long.
Data: <@| nT > 40 7C 17 6E 54 02 00 00
{303} normal block at 0x000002546E166F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000002546E177120, 16 bytes long.
Data: <H{ nT > 48 7B 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002546E176FE0, 16 bytes long.
Data: < { nT > 20 7B 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002546E171380, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000002546E1768B0, 16 bytes long.
Data: < z nT > F8 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002546E177530, 16 bytes long.
Data: < z nT > D0 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002546E177670, 16 bytes long.
Data: < z nT > A8 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002546E176D10, 16 bytes long.
Data: < z nT > 80 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002546E174EB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000002546E177080, 16 bytes long.
Data: < nT > D8 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002546E170E40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000002546E176F90, 16 bytes long.
Data: < nT > B0 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002546E1770D0, 16 bytes long.
Data: < nT > 88 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002546E177260, 16 bytes long.
Data: <` nT > 60 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002546E1777B0, 16 bytes long.
Data: <8 nT > 38 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002546E177030, 16 bytes long.
Data: < nT > 10 FE 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002546E176EA0, 16 bytes long.
Data: < nT > E8 FD 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002546E1712C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000002546E176E50, 16 bytes long.
Data: < nT > C0 FD 15 6E 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002546E15FDC0, 320 bytes long.
Data: <Pn nT nT > 50 6E 17 6E 54 02 00 00 C0 12 17 6E 54 02 00 00
{282} normal block at 0x000002546E177300, 16 bytes long.
Data: <`z nT > 60 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002546E176AE0, 16 bytes long.
Data: <8z nT > 38 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002546E170C60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000002546E176E00, 16 bytes long.
Data: < z nT > 10 7A 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002546E170960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000002546E177760, 16 bytes long.
Data: <Xy nT > 58 79 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002546E177580, 16 bytes long.
Data: <0y nT > 30 79 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002546E177440, 16 bytes long.
Data: < y nT > 08 79 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002546E1772B0, 16 bytes long.
Data: < x nT > E0 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002546E176DB0, 16 bytes long.
Data: < x nT > B8 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002546E177210, 16 bytes long.
Data: < x nT > 90 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002546E176F40, 16 bytes long.
Data: < L nT > F0 4C 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002546E174CF0, 40 bytes long.
Data: <@o nT nT > 40 6F 17 6E 54 02 00 00 E0 0A 16 6E 54 02 00 00
{268} normal block at 0x000002546E176860, 16 bytes long.
Data: <px nT > 70 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002546E1775D0, 16 bytes long.
Data: <Hx nT > 48 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002546E171740, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000002546E176D60, 16 bytes long.
Data: < x nT > 20 78 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002546E177820, 992 bytes long.
Data: <`m nT @ nT > 60 6D 17 6E 54 02 00 00 40 17 17 6E 54 02 00 00
{100} normal block at 0x000002546E170F60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000002546E16E5A0, 16 bytes long.
Data: < O nT > 90 4F 17 6E 54 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000002546E174F90, 40 bytes long.
Data: < nT ` nT > A0 E5 16 6E 54 02 00 00 60 0F 17 6E 54 02 00 00
{77} normal block at 0x000002546E16E7D0, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002546E16EF00, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002546E16E910, 16 bytes long.
Data: < W > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002546E16ECD0, 16 bytes long.
Data: < W > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002546E16EC80, 16 bytes long.
Data: <P > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002546E16E780, 16 bytes long.
Data: <0 > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002546E16E8C0, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002546E16EB90, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002546E16E960, 16 bytes long.
Data: <p > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002546E16E460, 16 bytes long.
Data: < > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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