Task 38640653
| Name | cdk8_A07_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6581_0 |
| Workunit | 31587974 |
| Created | 1 May 2026, 18:45:22 UTC |
| Sent | 1 May 2026, 18:45:32 UTC |
| Report deadline | 6 May 2026, 18:45:32 UTC |
| Received | 2 May 2026, 12:46:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 6 hours 6 min 46 sec |
| CPU time | 6 hours 6 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 994.57 MB |
| Peak swap size | 10.30 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:44:49 (28248): wrapper (7.9.26016): starting
08:44:49 (28248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
08:44:50 (28248): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:44:50 (28248): 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\1\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\1\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.
tar: run.log: file changed as we read it
14:46:06 (28248): C:/Windows/system32/cmd.exe exited; CPU time 22006.843750
14:46:06 (28248): 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: 349746693 bytes.
Dumping objects ->
{3835531} normal block at 0x00000248B3A98150, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x00000248B3A98230, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835509} normal block at 0x00000248B3A980E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835498} normal block at 0x00000248B3A97AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x00000248B1C60350, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835456} normal block at 0x00000248B3AAAAE0, 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) : {3835443} normal block at 0x00000248B1C5D230, 8 bytes long.
Data: < ²H > 00 00 17 B2 48 02 00 00
{3833967} normal block at 0x00000248B1C5D1E0, 8 bytes long.
Data: < R³³H > 00 52 B3 B3 48 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000248B1C51390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000248B1C52210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000248B1C65DE0, 16 bytes long.
Data: <hgƱH > 68 67 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000248B1C654D0, 16 bytes long.
Data: <@gƱH > 40 67 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000248B1C614F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000248B1C661A0, 16 bytes long.
Data: < gƱH > 18 67 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000248B1C661F0, 16 bytes long.
Data: <ðfƱH > F0 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000248B1C657F0, 16 bytes long.
Data: <ÈfƱH > C8 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000248B1C65A20, 16 bytes long.
Data: < fƱH > A0 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000248B1C60900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000248B1C657A0, 16 bytes long.
Data: <(ÿıH > 28 FF C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000248B1C61250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000248B1C66150, 16 bytes long.
Data: < ÿıH > 00 FF C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000248B1C656B0, 16 bytes long.
Data: <ØþıH > D8 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000248B1C65E30, 16 bytes long.
Data: <°þıH > B0 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000248B1C658E0, 16 bytes long.
Data: < þıH > 88 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248B1C65610, 16 bytes long.
Data: <`þıH > 60 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000248B1C65C00, 16 bytes long.
Data: <8þıH > 38 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000248B1C60FB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000248B1C662E0, 16 bytes long.
Data: < þıH > 10 FE C4 B1 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248B1C4FE10, 320 bytes long.
Data: <àbƱH ° ƱH > E0 62 C6 B1 48 02 00 00 B0 0F C6 B1 48 02 00 00
{279} normal block at 0x00000248B1C663D0, 16 bytes long.
Data: < fƱH > 80 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000248B1C65750, 16 bytes long.
Data: <XfƱH > 58 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000248B1C61490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000248B1C65570, 16 bytes long.
Data: <0fƱH > 30 66 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000248B1C60B30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000248B1C65FC0, 16 bytes long.
Data: <xeƱH > 78 65 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000248B1C65890, 16 bytes long.
Data: <PeƱH > 50 65 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000248B1C65ED0, 16 bytes long.
Data: <(eƱH > 28 65 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248B1C65520, 16 bytes long.
Data: < eƱH > 00 65 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000248B1C66100, 16 bytes long.
Data: <ØdƱH > D8 64 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000248B1C659D0, 16 bytes long.
Data: <°dƱH > B0 64 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000248B1C65F70, 16 bytes long.
Data: < ƱH > 80 05 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000248B1C60580, 40 bytes long.
Data: <p_ƱH પ³H > 70 5F C6 B1 48 02 00 00 E0 AA AA B3 48 02 00 00
{265} normal block at 0x00000248B1C65700, 16 bytes long.
Data: < dƱH > 90 64 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000248B1C65CF0, 16 bytes long.
Data: <hdƱH > 68 64 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000248B1C61190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000248B1C66010, 16 bytes long.
Data: <@dƱH > 40 64 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000248B1C66440, 992 bytes long.
Data: < `ƱH ƱH > 10 60 C6 B1 48 02 00 00 90 11 C6 B1 48 02 00 00
{97} normal block at 0x00000248B1C61910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000248B1C5DD20, 16 bytes long.
Data: <À ƱH > C0 03 C6 B1 48 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000248B1C603C0, 40 bytes long.
Data: < ÝűH ƱH > 20 DD C5 B1 48 02 00 00 10 19 C6 B1 48 02 00 00
{74} normal block at 0x00000248B1C5DEB0, 16 bytes long.
Data: < ê¦òö > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000248B1C5D410, 16 bytes long.
Data: <@é¦òö > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000248B1C5D2D0, 16 bytes long.
Data: <øW£òö > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000248B1C5DD70, 16 bytes long.
Data: <ØW£òö > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000248B1C5D280, 16 bytes long.
Data: <P £òö > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000248B1C5D190, 16 bytes long.
Data: <0 £òö > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000248B1C5DA00, 16 bytes long.
Data: <à £òö > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248B1C5DCD0, 16 bytes long.
Data: < £òö > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000248B1C5D3C0, 16 bytes long.
Data: <p £òö > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000248B1C5E040, 16 bytes long.
Data: < À¡òö > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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