Task 38659347
| Name | test_1400-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6451_0 |
| Workunit | 31602897 |
| Created | 24 Oct 2026, 13:23:37 UTC |
| Sent | 24 Oct 2026, 15:18:26 UTC |
| Report deadline | 29 Oct 2026, 15:18:26 UTC |
| Received | 25 Oct 2026, 23:15:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 28 min 22 sec |
| CPU time | 27 min 30 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 | 676.08 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:59:30 (16584): wrapper (7.9.26016): starting
08:59:30 (16584): 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
08:59:31 (16584): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:59:31 (16584): 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 0x0000010DD766E640, 8 bytes long.
Data: < > 00 00 CE D7 0D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000010DD9465940, 1080 bytes long.
Data: <,Y | > 2C 59 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000010DD76719F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:01:08 (29788): wrapper (7.9.26016): starting
11:01:08 (29788): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000020383026FE0, 8 bytes long.
Data: < M > 00 00 4D 83 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x0000020383027C40, 1080 bytes long.
Data: <,N P > 2C 4E 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:41:17 (43844): wrapper (7.9.26016): starting
15:41:17 (43844): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000002575EFF6C20, 8 bytes long.
Data: < B_W > 00 00 42 5F 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000002575EFF7C40, 1080 bytes long.
Data: <, P > 2C A1 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:46:39 (16560): wrapper (7.9.26016): starting
15:46:39 (16560): 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
16:15:01 (16560): C:/Windows/system32/cmd.exe exited; CPU time 1650.375000
16:15:01 (16560): 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: 34569506 bytes.
Dumping objects ->
{1550} normal block at 0x000001DF74D64F20, 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 0x000001DF74D650E0, 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 0x000001DF74D64D60, 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 0x000001DF74D65070, 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 0x000001DF74D65150, 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 0x000001DF74D50AE0, 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 0x000001DF74D66E50, 8 bytes long.
Data: < zv > 00 00 7A 76 DF 01 00 00
{312} normal block at 0x000001DF74D66860, 8 bytes long.
Data: <@| t > 40 7C D6 74 DF 01 00 00
{303} normal block at 0x000001DF74D57050, 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 0x000001DF74D67120, 16 bytes long.
Data: <H{ t > 48 7B D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001DF74D66E00, 16 bytes long.
Data: < { t > 20 7B D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001DF74D60960, 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 0x000001DF74D672B0, 16 bytes long.
Data: < z t > F8 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DF74D66900, 16 bytes long.
Data: < z t > D0 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DF74D66C70, 16 bytes long.
Data: < z t > A8 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DF74D66950, 16 bytes long.
Data: < z t > 80 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DF74D65000, 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 0x000001DF74D66F40, 16 bytes long.
Data: < t > D8 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DF74D612C0, 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 0x000001DF74D67440, 16 bytes long.
Data: < t > B0 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DF74D67080, 16 bytes long.
Data: < t > 88 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DF74D67260, 16 bytes long.
Data: <` t > 60 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DF74D66DB0, 16 bytes long.
Data: <8 t > 38 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DF74D669A0, 16 bytes long.
Data: < t > 10 FE D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DF74D66FE0, 16 bytes long.
Data: < t > E8 FD D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DF74D60BA0, 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 0x000001DF74D67620, 16 bytes long.
Data: < t > C0 FD D4 74 DF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DF74D4FDC0, 320 bytes long.
Data: < v t t > 20 76 D6 74 DF 01 00 00 A0 0B D6 74 DF 01 00 00
{282} normal block at 0x000001DF74D66B30, 16 bytes long.
Data: <`z t > 60 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DF74D66C20, 16 bytes long.
Data: <8z t > 38 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DF74D60F60, 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 0x000001DF74D66CC0, 16 bytes long.
Data: < z t > 10 7A D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DF74D61560, 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 0x000001DF74D668B0, 16 bytes long.
Data: <Xy t > 58 79 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DF74D66EF0, 16 bytes long.
Data: <0y t > 30 79 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DF74D66BD0, 16 bytes long.
Data: < y t > 08 79 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DF74D67210, 16 bytes long.
Data: < x t > E0 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DF74D67170, 16 bytes long.
Data: < x t > B8 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DF74D673A0, 16 bytes long.
Data: < x t > 90 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DF74D671C0, 16 bytes long.
Data: < N t > B0 4E D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DF74D64EB0, 40 bytes long.
Data: < q t t > C0 71 D6 74 DF 01 00 00 E0 0A D5 74 DF 01 00 00
{268} normal block at 0x000001DF74D66D60, 16 bytes long.
Data: <px t > 70 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DF74D66A90, 16 bytes long.
Data: <Hx t > 48 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DF74D61680, 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 0x000001DF74D669F0, 16 bytes long.
Data: < x t > 20 78 D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DF74D67820, 992 bytes long.
Data: < i t t > F0 69 D6 74 DF 01 00 00 80 16 D6 74 DF 01 00 00
{100} normal block at 0x000001DF74D60C00, 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 0x000001DF74D5E690, 16 bytes long.
Data: < L t > 80 4C D6 74 DF 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001DF74D64C80, 40 bytes long.
Data: < t t > 90 E6 D5 74 DF 01 00 00 00 0C D6 74 DF 01 00 00
{77} normal block at 0x000001DF74D5EE60, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001DF74D5E5F0, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001DF74D5E8C0, 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 0x000001DF74D5EC30, 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 0x000001DF74D5F130, 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 0x000001DF74D5E730, 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 0x000001DF74D5EFF0, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DF74D5EA00, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DF74D5EBE0, 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 0x000001DF74D5E550, 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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