Task 38605913
| Name | p38_A08_A06_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND0307_0 |
| Workunit | 31559725 |
| Created | 14 Apr 2026, 7:14:00 UTC |
| Sent | 14 Apr 2026, 7:14:02 UTC |
| Report deadline | 19 Apr 2026, 7:14:02 UTC |
| Received | 15 Apr 2026, 8:07:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651921 |
| Run time | 4 hours 57 min 7 sec |
| CPU time | 4 hours 27 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,189.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.02 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:37:03 (57680): wrapper (7.9.26016): starting
21:37:03 (57680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
21:37:05 (57680): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:37:05 (57680): 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\005\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:\Boinc\005\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835449} normal block at 0x0000024CA900D9D0, 8 bytes long.
Data: < j L > 00 00 6A A9 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000024CA8FFD5E0, 1080 bytes long.
Data: <H > 48 E2 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024CA9002140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:41:50 (5088): wrapper (7.9.26016): starting
08:41:50 (5088): 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\005\slots\1\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: Exiting with failure status due to previous errors
09:53:52 (5088): C:/Windows/system32/cmd.exe exited; CPU time 4302.312500
09:53:52 (5088): 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: 9312 bytes.
Total allocations: 137231584 bytes.
Dumping objects ->
{1891} normal block at 0x0000028FAFDB4770, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1880} normal block at 0x0000028FAFDB13F0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1869} normal block at 0x0000028FAFDB1330, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{1858} normal block at 0x0000028FAFDB0C10, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1847} normal block at 0x0000028FAFDB14B0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{1816} normal block at 0x0000028FAFDB4700, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1805} normal block at 0x0000028FAFD9B3A0, 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) : {1802} normal block at 0x0000028FAFDB6020, 8 bytes long.
Data: < > 00 00 D1 AF 8F 02 00 00
{1026} normal block at 0x0000028FAFD9EC90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x0000028FAFDB58F0, 8 bytes long.
Data: < e > A0 65 DB AF 8F 02 00 00
{289} normal block at 0x0000028FAFDA2280, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000028FAFDB5E90, 16 bytes long.
Data: < d > A8 64 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028FAFDB5CB0, 16 bytes long.
Data: < d > 80 64 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028FAFDB07F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000028FAFDB5260, 16 bytes long.
Data: <Xd > 58 64 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028FAFDB5580, 16 bytes long.
Data: <0d > 30 64 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028FAFDB6110, 16 bytes long.
Data: < d > 08 64 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028FAFDB5530, 16 bytes long.
Data: < c > E0 63 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028FAFDB4930, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000028FAFDB5C60, 16 bytes long.
Data: < > F8 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028FAFDB0790, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000028FAFDB54E0, 16 bytes long.
Data: < > D0 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028FAFDB5B20, 16 bytes long.
Data: < > A8 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028FAFDB60C0, 16 bytes long.
Data: < > 80 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028FAFDB5940, 16 bytes long.
Data: <X > 58 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028FAFDB58A0, 16 bytes long.
Data: <0 > 30 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028FAFDB5440, 16 bytes long.
Data: < > 08 05 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028FAFDB0CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000028FAFDB5210, 16 bytes long.
Data: < > E0 04 DA AF 8F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028FAFDA04E0, 320 bytes long.
Data: < R > 10 52 DB AF 8F 02 00 00 D0 0C DB AF 8F 02 00 00
{268} normal block at 0x0000028FAFDB57B0, 16 bytes long.
Data: < c > C0 63 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028FAFDB5EE0, 16 bytes long.
Data: < c > 98 63 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028FAFDB1030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000028FAFDB5FD0, 16 bytes long.
Data: <pc > 70 63 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028FAFDB0FD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000028FAFDB5F80, 16 bytes long.
Data: < b > B8 62 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028FAFDB5F30, 16 bytes long.
Data: < b > 90 62 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028FAFDB5BC0, 16 bytes long.
Data: <hb > 68 62 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028FAFDB5350, 16 bytes long.
Data: <@b > 40 62 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028FAFDB53A0, 16 bytes long.
Data: < b > 18 62 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028FAFDB53F0, 16 bytes long.
Data: < a > F0 61 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028FAFDB5850, 16 bytes long.
Data: < G > E0 47 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000028FAFDB47E0, 40 bytes long.
Data: <PX G > 50 58 DB AF 8F 02 00 00 00 47 DB AF 8F 02 00 00
{254} normal block at 0x0000028FAFDB5D00, 16 bytes long.
Data: < a > D0 61 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000028FAFDB5800, 16 bytes long.
Data: < a > A8 61 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000028FAFDB1270, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000028FAFDB5AD0, 16 bytes long.
Data: < a > 80 61 DB AF 8F 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000028FAFDB6180, 992 bytes long.
Data: < Z p > D0 5A DB AF 8F 02 00 00 70 12 DB AF 8F 02 00 00
{86} normal block at 0x0000028FAFDB0850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000028FAFDADAB0, 16 bytes long.
Data: <0 > 30 C5 D9 AF 8F 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000028FAFD9C530, 40 bytes long.
Data: < P > B0 DA DA AF 8F 02 00 00 50 08 DB AF 8F 02 00 00
{63} normal block at 0x0000028FAFDAD240, 16 bytes long.
Data: < ] > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028FAFDADBF0, 16 bytes long.
Data: <@ ] > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028FAFDAD6F0, 16 bytes long.
Data: < WZ > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028FAFDADA10, 16 bytes long.
Data: < WZ > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028FAFDAD1F0, 16 bytes long.
Data: <P Z > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000028FAFDADB50, 16 bytes long.
Data: <0 Z > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000028FAFDAD830, 16 bytes long.
Data: < Z > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000028FAFDAD9C0, 16 bytes long.
Data: < Z > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000028FAFDAD010, 16 bytes long.
Data: <p Z > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000028FAFDAD1A0, 16 bytes long.
Data: < X > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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