Task 38607729
| Name | hif2a_A01_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND2999_0 |
| Workunit | 31561174 |
| Created | 14 Apr 2026, 13:12:29 UTC |
| Sent | 14 Apr 2026, 13:12:32 UTC |
| Report deadline | 19 Apr 2026, 13:12:32 UTC |
| Received | 15 Apr 2026, 10:22:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651994 |
| Run time | 3 hours 20 min 18 sec |
| CPU time | 3 hours 20 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,489.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 164.62 MB |
| Peak swap size | 12.65 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:08:02 (23392): wrapper (7.9.26016): starting
07:08:02 (23392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
07:08:03 (23392): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:03 (23392): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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.
08:46:35 (27000): wrapper (7.9.26016): starting
08:46:35 (27000): 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 "c:\Boinc\004\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:20:43 (27000): C:/Windows/system32/cmd.exe exited; CPU time 12018.250000
12:20:43 (27000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 29220 bytes.
Total allocations: 431217980 bytes.
Dumping objects ->
{1900} normal block at 0x0000020A8C4347A0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1889} normal block at 0x0000020A8C4308C0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1878} normal block at 0x0000020A8C4307A0, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{1867} normal block at 0x0000020A8C4313A0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1856} normal block at 0x0000020A8C430EC0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{1825} normal block at 0x0000020A8C434C70, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1814} normal block at 0x0000020A8C4205D0, 140 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) : {1811} normal block at 0x0000020A8C435B90, 8 bytes long.
Data: < > 00 00 8D 8C 0A 02 00 00
{1035} normal block at 0x0000020A8C4206D0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000020A8C435F00, 8 bytes long.
Data: < fC > B0 66 43 8C 0A 02 00 00
{298} normal block at 0x0000020A8C421E60, 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 0x0000020A8C4352D0, 16 bytes long.
Data: < eC > B8 65 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020A8C435C30, 16 bytes long.
Data: < eC > 90 65 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A8C431340, 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 0x0000020A8C435AF0, 16 bytes long.
Data: <heC > 68 65 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020A8C435B40, 16 bytes long.
Data: <@eC > 40 65 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A8C436220, 16 bytes long.
Data: < eC > 18 65 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020A8C4359B0, 16 bytes long.
Data: < dC > F0 64 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020A8C434DC0, 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 0x0000020A8C435870, 16 bytes long.
Data: < A > C8 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020A8C4315E0, 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 0x0000020A8C4353C0, 16 bytes long.
Data: < A > A0 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020A8C435CD0, 16 bytes long.
Data: <x A > 78 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A8C436130, 16 bytes long.
Data: <P A > 50 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A8C435E10, 16 bytes long.
Data: <( A > 28 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020A8C435690, 16 bytes long.
Data: < A > 00 ED 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020A8C435EB0, 16 bytes long.
Data: < A > D8 EC 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A8C431520, 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 0x0000020A8C435460, 16 bytes long.
Data: < A > B0 EC 41 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A8C41ECB0, 320 bytes long.
Data: <`TC C > 60 54 43 8C 0A 02 00 00 20 15 43 8C 0A 02 00 00
{277} normal block at 0x0000020A8C4361D0, 16 bytes long.
Data: < dC > D0 64 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020A8C436040, 16 bytes long.
Data: < dC > A8 64 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020A8C430D40, 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 0x0000020A8C4354B0, 16 bytes long.
Data: < dC > 80 64 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020A8C430AA0, 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 0x0000020A8C435820, 16 bytes long.
Data: < cC > C8 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A8C435E60, 16 bytes long.
Data: < cC > A0 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A8C4356E0, 16 bytes long.
Data: <xcC > 78 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A8C435640, 16 bytes long.
Data: <PcC > 50 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020A8C435780, 16 bytes long.
Data: <(cC > 28 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A8C435AA0, 16 bytes long.
Data: < cC > 00 63 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020A8C435A50, 16 bytes long.
Data: < HC > 80 48 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A8C434880, 40 bytes long.
Data: <PZC pLC > 50 5A 43 8C 0A 02 00 00 70 4C 43 8C 0A 02 00 00
{263} normal block at 0x0000020A8C435A00, 16 bytes long.
Data: < bC > E0 62 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020A8C435FF0, 16 bytes long.
Data: < bC > B8 62 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A8C4312E0, 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 0x0000020A8C436180, 16 bytes long.
Data: < bC > 90 62 43 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020A8C436290, 992 bytes long.
Data: < aC C > 80 61 43 8C 0A 02 00 00 E0 12 43 8C 0A 02 00 00
{95} normal block at 0x0000020A8C430FE0, 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 0x0000020A8C42D770, 16 bytes long.
Data: < B > D0 02 42 8C 0A 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020A8C4202D0, 40 bytes long.
Data: <p B C > 70 D7 42 8C 0A 02 00 00 E0 0F 43 8C 0A 02 00 00
{72} normal block at 0x0000020A8C42D810, 16 bytes long.
Data: < s > 80 EA 73 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020A8C42D180, 16 bytes long.
Data: <@ s > 40 E9 73 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020A8C42D130, 16 bytes long.
Data: < Wp > F8 57 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020A8C42DD10, 16 bytes long.
Data: < Wp > D8 57 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020A8C42D1D0, 16 bytes long.
Data: <P p > 50 04 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A8C42D9F0, 16 bytes long.
Data: <0 p > 30 04 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A8C42CF00, 16 bytes long.
Data: < p > E0 02 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A8C42DE00, 16 bytes long.
Data: < p > 10 04 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020A8C42D680, 16 bytes long.
Data: <p p > 70 04 70 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020A8C42D7C0, 16 bytes long.
Data: < n > 18 C0 6E E4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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