Task 38641831
| Name | cdk8_A05_A26_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND4472_2 |
| Workunit | 31582944 |
| Created | 3 May 2026, 9:37:42 UTC |
| Sent | 3 May 2026, 9:37:49 UTC |
| Report deadline | 8 May 2026, 9:37:49 UTC |
| Received | 6 May 2026, 17:55:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 6 hours 21 min 49 sec |
| CPU time | 6 hours 21 min 49 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 | 985.39 MB |
| Peak swap size | 10.29 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:51:35 (28688): wrapper (7.9.26016): starting
23:51:35 (28688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
23:51:37 (28688): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:51:37 (28688): 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.
15:07:31 (25580): wrapper (7.9.26016): starting
15:07:31 (25580): 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:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:43:16 (25580): C:/Windows/system32/cmd.exe exited; CPU time 5825.187500
16:43:16 (25580): 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: 86747414 bytes.
Dumping objects ->
{1872} normal block at 0x00000249C3520640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1861} normal block at 0x00000249C3520870, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1850} normal block at 0x00000249C35205D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1839} normal block at 0x00000249C35202C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1828} normal block at 0x00000249C35203A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1797} normal block at 0x00000249C3510880, 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) : {1784} normal block at 0x00000249C35255A0, 8 bytes long.
Data: < I > 00 00 A1 C3 49 02 00 00
{309} normal block at 0x00000249C3525AA0, 8 bytes long.
Data: <@hR I > 40 68 52 C3 49 02 00 00
{300} normal block at 0x00000249C3511B30, 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 0x00000249C3525820, 16 bytes long.
Data: <HgR I > 48 67 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000249C3526180, 16 bytes long.
Data: < gR I > 20 67 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000249C3521110, 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 0x00000249C3525780, 16 bytes long.
Data: < fR I > F8 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000249C3525730, 16 bytes long.
Data: < fR I > D0 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000249C3525550, 16 bytes long.
Data: < fR I > A8 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000249C3526130, 16 bytes long.
Data: < fR I > 80 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000249C3520250, 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 0x00000249C3525460, 16 bytes long.
Data: <X P I > 58 F3 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000249C3521290, 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 0x00000249C3525690, 16 bytes long.
Data: <0 P I > 30 F3 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000249C35259B0, 16 bytes long.
Data: < P I > 08 F3 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000249C3525EB0, 16 bytes long.
Data: < P I > E0 F2 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000249C3526270, 16 bytes long.
Data: < P I > B8 F2 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000249C3525BE0, 16 bytes long.
Data: < P I > 90 F2 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000249C3525910, 16 bytes long.
Data: <h P I > 68 F2 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000249C3520F90, 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 0x00000249C3525500, 16 bytes long.
Data: <@ P I > 40 F2 50 C3 49 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000249C350F240, 320 bytes long.
Data: < UR I R I > 00 55 52 C3 49 02 00 00 90 0F 52 C3 49 02 00 00
{279} normal block at 0x00000249C3525CD0, 16 bytes long.
Data: <`fR I > 60 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000249C35258C0, 16 bytes long.
Data: <8fR I > 38 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000249C3521A10, 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 0x00000249C3525A50, 16 bytes long.
Data: < fR I > 10 66 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000249C3521650, 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 0x00000249C35260E0, 16 bytes long.
Data: <XeR I > 58 65 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000249C35263B0, 16 bytes long.
Data: <0eR I > 30 65 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000249C35261D0, 16 bytes long.
Data: < eR I > 08 65 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000249C3525FF0, 16 bytes long.
Data: < dR I > E0 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000249C3525870, 16 bytes long.
Data: < dR I > B8 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000249C3525E60, 16 bytes long.
Data: < dR I > 90 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000249C3525C30, 16 bytes long.
Data: <0 R I > 30 03 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000249C3520330, 40 bytes long.
Data: <0\R I Q I > 30 5C 52 C3 49 02 00 00 80 08 51 C3 49 02 00 00
{265} normal block at 0x00000249C3525640, 16 bytes long.
Data: <pdR I > 70 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000249C3525F50, 16 bytes long.
Data: <HdR I > 48 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000249C3521830, 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 0x00000249C35255F0, 16 bytes long.
Data: < dR I > 20 64 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000249C3526420, 992 bytes long.
Data: < UR I 0 R I > F0 55 52 C3 49 02 00 00 30 18 52 C3 49 02 00 00
{97} normal block at 0x00000249C35218F0, 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 0x00000249C351DC60, 16 bytes long.
Data: <P R I > 50 09 52 C3 49 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000249C3520950, 40 bytes long.
Data: <` Q I R I > 60 DC 51 C3 49 02 00 00 F0 18 52 C3 49 02 00 00
{74} normal block at 0x00000249C351D3A0, 16 bytes long.
Data: < > 80 EA FA 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000249C351D8F0, 16 bytes long.
Data: <@ > 40 E9 FA 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000249C351D7B0, 16 bytes long.
Data: < W > F8 57 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000249C351D760, 16 bytes long.
Data: < W > D8 57 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000249C351D1C0, 16 bytes long.
Data: <P > 50 04 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000249C351D800, 16 bytes long.
Data: <0 > 30 04 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000249C351DA80, 16 bytes long.
Data: < > E0 02 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000249C351D300, 16 bytes long.
Data: < > 10 04 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000249C351D2B0, 16 bytes long.
Data: <p > 70 04 F7 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000249C351D710, 16 bytes long.
Data: < > 18 C0 F5 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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