Task 38620447
| Name | CDK2_A02_A15_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0381_2 |
| Workunit | 31560704 |
| Created | 19 Apr 2026, 8:37:26 UTC |
| Sent | 19 Apr 2026, 8:37:40 UTC |
| Report deadline | 24 Apr 2026, 8:37:40 UTC |
| Received | 21 Apr 2026, 6:06:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630161 |
| Run time | 4 hours 14 min 50 sec |
| CPU time | 4 hours 14 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,755.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 881.93 MB |
| Peak swap size | 10.37 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:20:52 (19448): wrapper (7.9.26016): starting
03:20:52 (19448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A15_0.pdb
QB_A02_A15_0.xml
QB_A02_A15.inpcrd
QB_A02_A15_input.yaml
QB_A02_A15.pdb
QB_A02_A15.prmtop
QB_A02_A15_sys.xml
run.bat
run.sh
03:20:54 (19448): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:54 (19448): 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 'D:\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 'D:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x00000182922546A0, 8 bytes long.
Data: < _ > 00 00 5F 92 82 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001829232E360, 1080 bytes long.
Data: < > D8 18 00 00 CD CD CD CD B4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018292252E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:00 (14104): wrapper (7.9.26016): starting
01:00:00 (14104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\1\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
02:06:23 (14104): C:/Windows/system32/cmd.exe exited; CPU time 4005.109375
02:06:23 (14104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 0 bytes.
Total allocations: 52932335 bytes.
Dumping objects ->
{1555} normal block at 0x000002183ED8E2B0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1544} normal block at 0x000002183ED8F1D0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1533} normal block at 0x000002183ED8F0B0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1522} normal block at 0x000002183ED8F050, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1511} normal block at 0x000002183ED8F410, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1480} normal block at 0x000002183ED8DDE0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1469} normal block at 0x000002183ED7D8A0, 85 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) : {1466} normal block at 0x000002183ED94A10, 8 bytes long.
Data: < > > 00 00 D4 3E 18 02 00 00
{872} normal block at 0x000002183ED7D940, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x000002183ED94510, 8 bytes long.
Data: <@Z > > 40 5A D9 3E 18 02 00 00
{290} normal block at 0x000002183ED7A160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002183ED94E70, 16 bytes long.
Data: < A > > 98 41 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002183ED947E0, 16 bytes long.
Data: <pA > > 70 41 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002183ED8EC90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002183ED94830, 16 bytes long.
Data: <HA > > 48 41 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002183ED94C90, 16 bytes long.
Data: < A > > 20 41 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002183ED897A0, 16 bytes long.
Data: < @ > > F8 40 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002183ED89430, 16 bytes long.
Data: < @ > > D0 40 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002183ED8E1D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002183ED893E0, 16 bytes long.
Data: < > > F8 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002183ED8F890, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002183ED894D0, 16 bytes long.
Data: < > > D0 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002183ED89700, 16 bytes long.
Data: < > > A8 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002183ED89340, 16 bytes long.
Data: < > > 80 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002183ED92B20, 16 bytes long.
Data: <X > > 58 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002183ED92AD0, 16 bytes long.
Data: <0 > > 30 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002183ED92A80, 16 bytes long.
Data: < > > 08 A0 D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002183ED8EC30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002183ED92710, 16 bytes long.
Data: < > > E0 9F D7 3E 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002183ED79FE0, 320 bytes long.
Data: < ' > 0 > > 10 27 D9 3E 18 02 00 00 30 EC D8 3E 18 02 00 00
{269} normal block at 0x000002183ED92C10, 16 bytes long.
Data: < @ > > B0 40 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002183ED927B0, 16 bytes long.
Data: < @ > > 88 40 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002183ED8EF90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002183ED92670, 16 bytes long.
Data: <`@ > > 60 40 D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002183ED8F530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002183ED92BC0, 16 bytes long.
Data: < ? > > A8 3F D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002183ED928A0, 16 bytes long.
Data: < ? > > 80 3F D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002183ED926C0, 16 bytes long.
Data: <X? > > 58 3F D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002183ED92850, 16 bytes long.
Data: <0? > > 30 3F D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002183ED892A0, 16 bytes long.
Data: < ? > > 08 3F D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002183ED89110, 16 bytes long.
Data: < > > > E0 3E D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002183ED890C0, 16 bytes long.
Data: <p > > 70 DD D8 3E 18 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002183ED8DD70, 40 bytes long.
Data: < > > > C0 90 D8 3E 18 02 00 00 E0 DD D8 3E 18 02 00 00
{255} normal block at 0x000002183ED88FD0, 16 bytes long.
Data: < > > > C0 3E D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002183ED88F30, 16 bytes long.
Data: < > > > 98 3E D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002183ED8F830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002183ED88E90, 16 bytes long.
Data: <p> > > 70 3E D9 3E 18 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002183ED93E70, 992 bytes long.
Data: < > 0 > > 90 8E D8 3E 18 02 00 00 30 F8 D8 3E 18 02 00 00
{87} normal block at 0x000002183ED8F650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002183ED88C10, 16 bytes long.
Data: <@ > > 40 E2 D8 3E 18 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002183ED8E240, 40 bytes long.
Data: < > P > > 10 8C D8 3E 18 02 00 00 50 F6 D8 3E 18 02 00 00
{64} normal block at 0x000002183ED88CB0, 16 bytes long.
Data: < > 80 EA 08 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002183ED88BC0, 16 bytes long.
Data: <@ > 40 E9 08 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002183ED891B0, 16 bytes long.
Data: < W > F8 57 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002183ED89750, 16 bytes long.
Data: < W > D8 57 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002183ED88B20, 16 bytes long.
Data: <P > 50 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002183ED89890, 16 bytes long.
Data: <0 > 30 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002183ED89160, 16 bytes long.
Data: < > E0 02 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002183ED88AD0, 16 bytes long.
Data: < > 10 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002183ED89660, 16 bytes long.
Data: <p > 70 04 05 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002183ED892F0, 16 bytes long.
Data: < > 18 C0 03 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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