Task 38608661
| Name | CDK2_A03_A02_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND2306_0 |
| Workunit | 31561900 |
| Created | 14 Apr 2026, 17:37:21 UTC |
| Sent | 14 Apr 2026, 17:37:38 UTC |
| Report deadline | 19 Apr 2026, 17:37:38 UTC |
| Received | 15 Apr 2026, 11:43:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 4 hours 28 min 19 sec |
| CPU time | 4 hours 28 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.24 MB |
| Peak swap size | 8.59 GB |
| Peak disk usage | 4.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:00:01 (18592): wrapper (7.9.26016): starting
23:00:01 (18592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
23:00:03 (18592): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:00:03 (18592): 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:\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 'D:\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) : {3835145} normal block at 0x000001DA20CFD5B0, 8 bytes long.
Data: < > 00 00 CA 20 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833963} normal block at 0x000001DA20CED300, 1080 bytes long.
Data: <<` > 3C 60 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DA20CF0B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:33:25 (23580): wrapper (7.9.26016): starting
09:33:25 (23580): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
12:49:54 (23580): C:/Windows/system32/cmd.exe exited; CPU time 12122.578125
12:49:54 (23580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 185944894 bytes.
Dumping objects ->
{1573} normal block at 0x0000020692000CF0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x0000020692000AC0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000020692000A50, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x0000020692000D60, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x00000206920010E0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x0000020691FEEDF0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000020691FEDE70, 102 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) : {1484} normal block at 0x0000020692005620, 8 bytes long.
Data: < O > 00 00 4F 92 06 02 00 00
{884} normal block at 0x0000020691FECDB0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000020692005990, 8 bytes long.
Data: < d > B0 64 00 92 06 02 00 00
{294} normal block at 0x0000020691FF1520, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000020692005710, 16 bytes long.
Data: < c > B8 63 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000206920058F0, 16 bytes long.
Data: < c > 90 63 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020691FFF680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000020692005CB0, 16 bytes long.
Data: <hc > 68 63 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020692005210, 16 bytes long.
Data: <@c > 40 63 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020692005120, 16 bytes long.
Data: < c > 18 63 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020692005C60, 16 bytes long.
Data: < b > F0 62 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020692000B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000020692005670, 16 bytes long.
Data: <H > 48 03 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020691FFF5C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000206920053A0, 16 bytes long.
Data: < > 20 03 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020692005300, 16 bytes long.
Data: < > F8 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020692006020, 16 bytes long.
Data: < > D0 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000206920058A0, 16 bytes long.
Data: < > A8 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000206920051C0, 16 bytes long.
Data: < > 80 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020692005AD0, 16 bytes long.
Data: <X > 58 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020691FFF500, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000020692005DF0, 16 bytes long.
Data: <0 > 30 02 FF 91 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020691FF0230, 320 bytes long.
Data: < ] > F0 5D 00 92 06 02 00 00 00 F5 FF 91 06 02 00 00
{273} normal block at 0x0000020692005FD0, 16 bytes long.
Data: < b > D0 62 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000206920059E0, 16 bytes long.
Data: < b > A8 62 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020691FFF4A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000020692005170, 16 bytes long.
Data: < b > 80 62 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020691FFF380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000206920055D0, 16 bytes long.
Data: < a > C8 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020692005B70, 16 bytes long.
Data: < a > A0 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000206920052B0, 16 bytes long.
Data: <xa > 78 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020692005C10, 16 bytes long.
Data: <Pa > 50 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020692005850, 16 bytes long.
Data: <(a > 28 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020692005F80, 16 bytes long.
Data: < a > 00 61 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020692005940, 16 bytes long.
Data: < > A0 0B 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020692000BA0, 40 bytes long.
Data: <@Y > 40 59 00 92 06 02 00 00 F0 ED FE 91 06 02 00 00
{259} normal block at 0x0000020692005E40, 16 bytes long.
Data: < ` > E0 60 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000206920050D0, 16 bytes long.
Data: < ` > B8 60 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020691FFFE00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000020692005580, 16 bytes long.
Data: < ` > 90 60 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020692006090, 992 bytes long.
Data: < U > 80 55 00 92 06 02 00 00 00 FE FF 91 06 02 00 00
{91} normal block at 0x0000020691FFF620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000020691FFCDF0, 16 bytes long.
Data: < > 80 0C 00 92 06 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000020692000C80, 40 bytes long.
Data: < > F0 CD FF 91 06 02 00 00 20 F6 FF 91 06 02 00 00
{68} normal block at 0x0000020691FFD750, 16 bytes long.
Data: < G > 80 EA AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020691FFCDA0, 16 bytes long.
Data: <@ G > 40 E9 AB 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020691FFD660, 16 bytes long.
Data: < W G > F8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020691FFCCB0, 16 bytes long.
Data: < W G > D8 57 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020691FFDB10, 16 bytes long.
Data: <P G > 50 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020691FFD160, 16 bytes long.
Data: <0 G > 30 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020691FFD700, 16 bytes long.
Data: < G > E0 02 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020691FFD6B0, 16 bytes long.
Data: < G > 10 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020691FFCEE0, 16 bytes long.
Data: <p G > 70 04 A8 47 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020691FFD200, 16 bytes long.
Data: < G > 18 C0 A6 47 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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