Task 38600576
| Name | p38_A04_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND8505_2 |
| Workunit | 31555265 |
| Created | 9 Apr 2026, 4:50:41 UTC |
| Sent | 9 Apr 2026, 4:50:45 UTC |
| Report deadline | 14 Apr 2026, 4:50:45 UTC |
| Received | 10 Apr 2026, 21:11:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606795 |
| Run time | 8 hours 24 min 13 sec |
| CPU time | 8 hours 23 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 661.46 MB |
| Peak swap size | 5.33 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:15:55 (55688): wrapper (7.9.26016): starting
23:15:55 (55688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
23:15:56 (55688): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:15:56 (55688): 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\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 'C:\ProgramData\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) : {3835141} normal block at 0x000001A8F107DEA0, 8 bytes long.
Data: < D > 00 00 44 F1 A8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A8F106D800, 1080 bytes long.
Data: < l > B8 D6 00 00 CD CD CD CD 6C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A8F1071110, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:16:32 (18816): wrapper (7.9.26016): starting
08:16:32 (18816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
15:10:26 (18816): C:/Windows/system32/cmd.exe exited; CPU time 24235.328125
15:10:26 (18816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 495932174 bytes.
Dumping objects ->
{1576} normal block at 0x000001BB40770390, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x000001BB40770940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000001BB40770320, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x000001BB40770550, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000001BB40770630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x000001BB4075E9C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000001BB4075B5E0, 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) : {1487} normal block at 0x000001BB407759F0, 8 bytes long.
Data: < @ > 00 00 C1 40 BB 01 00 00
{887} normal block at 0x000001BB4075FA40, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001BB40775810, 8 bytes long.
Data: < hw@ > 80 68 77 40 BB 01 00 00
{296} normal block at 0x000001BB40761D50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001BB407759A0, 16 bytes long.
Data: < gw@ > 88 67 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BB40775950, 16 bytes long.
Data: <`gw@ > 60 67 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BB40771330, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001BB40775E50, 16 bytes long.
Data: <8gw@ > 38 67 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BB40775A40, 16 bytes long.
Data: < gw@ > 10 67 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BB40775C20, 16 bytes long.
Data: < fw@ > E8 66 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BB40775DB0, 16 bytes long.
Data: < fw@ > C0 66 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BB407702B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001BB407761C0, 16 bytes long.
Data: <X v@ > 58 12 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BB407719F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001BB40775D60, 16 bytes long.
Data: <0 v@ > 30 12 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BB407754A0, 16 bytes long.
Data: < v@ > 08 12 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BB407757C0, 16 bytes long.
Data: < v@ > E0 11 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BB40775F40, 16 bytes long.
Data: < v@ > B8 11 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BB40775BD0, 16 bytes long.
Data: < v@ > 90 11 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BB407754F0, 16 bytes long.
Data: <h v@ > 68 11 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BB40771150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001BB407763A0, 16 bytes long.
Data: <@ v@ > 40 11 76 40 BB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BB40761140, 320 bytes long.
Data: < cw@ P w@ > A0 63 77 40 BB 01 00 00 50 11 77 40 BB 01 00 00
{275} normal block at 0x000001BB40776300, 16 bytes long.
Data: < fw@ > A0 66 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BB40775AE0, 16 bytes long.
Data: <xfw@ > 78 66 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BB407710F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001BB407758B0, 16 bytes long.
Data: <Pfw@ > 50 66 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BB407718D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001BB407762B0, 16 bytes long.
Data: < ew@ > 98 65 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BB40776120, 16 bytes long.
Data: <pew@ > 70 65 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BB40775B80, 16 bytes long.
Data: <Hew@ > 48 65 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BB40775900, 16 bytes long.
Data: < ew@ > 20 65 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BB40775590, 16 bytes long.
Data: < dw@ > F8 64 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BB40775B30, 16 bytes long.
Data: < dw@ > D0 64 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BB40775D10, 16 bytes long.
Data: < w@ > B0 09 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BB407709B0, 40 bytes long.
Data: < ]w@ u@ > 10 5D 77 40 BB 01 00 00 C0 E9 75 40 BB 01 00 00
{261} normal block at 0x000001BB40775EF0, 16 bytes long.
Data: < dw@ > B0 64 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BB40776030, 16 bytes long.
Data: < dw@ > 88 64 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BB40770FD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001BB40776170, 16 bytes long.
Data: <`dw@ > 60 64 77 40 BB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BB40776460, 992 bytes long.
Data: <paw@ w@ > 70 61 77 40 BB 01 00 00 D0 0F 77 40 BB 01 00 00
{93} normal block at 0x000001BB40770B50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001BB4076D950, 16 bytes long.
Data: <` u@ > 60 D3 75 40 BB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001BB4075D360, 40 bytes long.
Data: <P v@ P w@ > 50 D9 76 40 BB 01 00 00 50 0B 77 40 BB 01 00 00
{70} normal block at 0x000001BB4076DE50, 16 bytes long.
Data: < > 80 EA D0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BB4076DDB0, 16 bytes long.
Data: <@ > 40 E9 D0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BB4076DA90, 16 bytes long.
Data: < W > F8 57 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BB4076D220, 16 bytes long.
Data: < W > D8 57 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BB4076D6D0, 16 bytes long.
Data: <P > 50 04 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BB4076D180, 16 bytes long.
Data: <0 > 30 04 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BB4076DBD0, 16 bytes long.
Data: < > E0 02 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BB4076D630, 16 bytes long.
Data: < > 10 04 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BB4076D130, 16 bytes long.
Data: <p > 70 04 CD AA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BB4076E080, 16 bytes long.
Data: < > 18 C0 CB AA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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