Task 38660605
| Name | test_587-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND2066_0 |
| Workunit | 31604097 |
| Created | 24 Oct 2026, 14:27:12 UTC |
| Sent | 24 Oct 2026, 14:35:46 UTC |
| Report deadline | 29 Oct 2026, 14:35:46 UTC |
| Received | 24 Oct 2026, 14:58:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643341 |
| Run time | 20 min 8 sec |
| CPU time | 17 min 49 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 30,871.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.97 MB |
| Peak swap size | 9.95 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:37:43 (9904): wrapper (7.9.26016): starting
16:37:43 (9904): 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
16:37:45 (9904): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:45 (9904): 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:\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 'D:\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) : {3835115} normal block at 0x0000016B3B78D700, 8 bytes long.
Data: < Z;k > 00 00 5A 3B 6B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000016B3D8B3500, 1080 bytes long.
Data: < > D8 93 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016B3B785D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:49:16 (20840): wrapper (7.9.26016): starting
16:49:16 (20840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
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
16:57:52 (20840): C:/Windows/system32/cmd.exe exited; CPU time 493.250000
16:57:52 (20840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 10612014 bytes.
Dumping objects ->
{1548} normal block at 0x00000243C9CF5C80, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1537} normal block at 0x00000243C9CF0410, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1526} normal block at 0x00000243C9CF0470, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1515} normal block at 0x00000243C9CF03B0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1504} normal block at 0x00000243C9CF02F0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1473} normal block at 0x00000243C9CF60E0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1460} normal block at 0x00000243C9CF4EC0, 8 bytes long.
Data: < C > 00 00 AD C9 43 02 00 00
{306} normal block at 0x00000243C9CF4BA0, 8 bytes long.
Data: < b C > 80 62 CF C9 43 02 00 00
{297} normal block at 0x00000243C9CEF2B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000243C9CF4DD0, 16 bytes long.
Data: <xY C > 78 59 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000243C9CF4D80, 16 bytes long.
Data: <PY C > 50 59 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000243C9CEFAB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000243C9CF4C40, 16 bytes long.
Data: <(Y C > 28 59 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000243C9CF4970, 16 bytes long.
Data: < Y C > 00 59 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000243C9CF51E0, 16 bytes long.
Data: < X C > D8 58 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000243C9CF4790, 16 bytes long.
Data: < X C > B0 58 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000243C9CF5DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000243C9CF4BF0, 16 bytes long.
Data: <8 C > 38 F0 CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000243C9CF0590, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000243C9CF4830, 16 bytes long.
Data: < C > 10 F0 CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000243C9CF4920, 16 bytes long.
Data: < C > E8 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000243C9CF4740, 16 bytes long.
Data: < C > C0 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000243C9CF4A60, 16 bytes long.
Data: < C > 98 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000243C9CF42E0, 16 bytes long.
Data: <p C > 70 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000243C9CF4C90, 16 bytes long.
Data: <H C > 48 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000243C9CF0290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000243C9CF4AB0, 16 bytes long.
Data: < C > 20 EF CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000243C9CDEF20, 320 bytes long.
Data: < J C C > B0 4A CF C9 43 02 00 00 90 02 CF C9 43 02 00 00
{276} normal block at 0x00000243C9CF4470, 16 bytes long.
Data: < X C > 90 58 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000243C9CF4E70, 16 bytes long.
Data: <hX C > 68 58 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000243C9CF0530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000243C9CF49C0, 16 bytes long.
Data: <@X C > 40 58 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000243C9CEFDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000243C9CF5190, 16 bytes long.
Data: < W C > 88 57 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000243C9CF46F0, 16 bytes long.
Data: <`W C > 60 57 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000243C9CF4380, 16 bytes long.
Data: <8W C > 38 57 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000243C9CF5050, 16 bytes long.
Data: < W C > 10 57 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000243C9CF48D0, 16 bytes long.
Data: < V C > E8 56 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000243C9CF4A10, 16 bytes long.
Data: < V C > C0 56 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000243C9CF4B50, 16 bytes long.
Data: <p C > 70 E3 CE C9 43 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000243C9CEE370, 40 bytes long.
Data: <PK C ` C > 50 4B CF C9 43 02 00 00 E0 60 CF C9 43 02 00 00
{262} normal block at 0x00000243C9CF4B00, 16 bytes long.
Data: < V C > A0 56 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000243C9CF4CE0, 16 bytes long.
Data: <xV C > 78 56 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000243C9CF0110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000243C9CF4880, 16 bytes long.
Data: <PV C > 50 56 CF C9 43 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000243C9CF5650, 992 bytes long.
Data: < H C C > 80 48 CF C9 43 02 00 00 10 01 CF C9 43 02 00 00
{94} normal block at 0x00000243C9CEFC30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000243C9CEC8A0, 16 bytes long.
Data: < C > D0 F3 CD C9 43 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000243C9CDF3D0, 40 bytes long.
Data: < C 0 C > A0 C8 CE C9 43 02 00 00 30 FC CE C9 43 02 00 00
{71} normal block at 0x00000243C9CED160, 16 bytes long.
Data: < > 80 EA CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000243C9CED6B0, 16 bytes long.
Data: <@ > 40 E9 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000243C9CECDA0, 16 bytes long.
Data: < W > F8 57 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000243C9CECA80, 16 bytes long.
Data: < W > D8 57 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000243C9CECDF0, 16 bytes long.
Data: <P > 50 04 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000243C9CECD00, 16 bytes long.
Data: <0 > 30 04 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000243C9CECF30, 16 bytes long.
Data: < > E0 02 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000243C9CED7F0, 16 bytes long.
Data: < > 10 04 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000243C9CED250, 16 bytes long.
Data: <p > 70 04 CC D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000243C9CED390, 16 bytes long.
Data: < > 18 C0 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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