| Name | PFKFB3_A33_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3563_0 |
| Workunit | 31547397 |
| Created | 13 Dec 2025, 22:59:40 UTC |
| Sent | 13 Dec 2025, 22:59:41 UTC |
| Report deadline | 18 Dec 2025, 22:59:41 UTC |
| Received | 17 Dec 2025, 18:32:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642753 |
| Run time | 13 hours 42 min 14 sec |
| CPU time | 13 hours 35 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,093.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 757.89 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.70 GB |
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:16:03 (14516): wrapper (7.9.26016): starting
05:16:03 (14516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
05:16:05 (14516): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:16:05 (14516): 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\12\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\12\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) : {3835098} normal block at 0x000001D23E79D6C0, 8 bytes long.
Data: < %@ > 00 00 25 40 D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D240532600, 1080 bytes long.
Data: < G > D4 47 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D23E7912F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:29:18 (4804): wrapper (7.9.26016): starting
07:29:18 (4804): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000235644453F0, 8 bytes long.
Data: < Ad5 > 00 00 41 64 35 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000023564446830, 1080 bytes long.
Data: < 2 > F0 32 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:10:33 (448): wrapper (7.9.26016): starting
14:10:34 (448): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x00000260FBCC5BB0, 8 bytes long.
Data: < ` > 00 00 C9 FB 60 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000260FBCC6450, 1080 bytes long.
Data: < > BC 09 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:37:51 (6624): wrapper (7.9.26016): starting
07:37:51 (6624): 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\12\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
07:47:50 (6624): C:/Windows/system32/cmd.exe exited; CPU time 457.171875
07:47:50 (6624): 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: 9690011 bytes.
Dumping objects ->
{1534} normal block at 0x00000285851C5870, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000285851C5D40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x00000285851C5B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x00000285851C5F70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x00000285851C5CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x00000285851B0580, 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) : {1446} normal block at 0x00000285851C6940, 8 bytes long.
Data: < > 00 00 80 85 85 02 00 00
{303} normal block at 0x00000285851C6850, 8 bytes long.
Data: <`t > 60 74 1C 85 85 02 00 00
{294} normal block at 0x00000285851B1CB0, 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 0x00000285851C63F0, 16 bytes long.
Data: <hs > 68 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000285851C69E0, 16 bytes long.
Data: <@s > 40 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000285851C0D80, 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 0x00000285851C6F30, 16 bytes long.
Data: < s > 18 73 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000285851C6A30, 16 bytes long.
Data: < r > F0 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000285851C65D0, 16 bytes long.
Data: < r > C8 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000285851C6170, 16 bytes long.
Data: < r > A0 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000285851C5B80, 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 0x00000285851C6E90, 16 bytes long.
Data: < > B8 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000285851C1020, 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 0x00000285851C6580, 16 bytes long.
Data: < > 90 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000285851C66C0, 16 bytes long.
Data: <h > 68 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000285851C6210, 16 bytes long.
Data: <@ > 40 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000285851C6E40, 16 bytes long.
Data: < > 18 B2 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000285851C6DA0, 16 bytes long.
Data: < > F0 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000285851C6CB0, 16 bytes long.
Data: < > C8 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000285851C0720, 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 0x00000285851C6620, 16 bytes long.
Data: < > A0 B1 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000285851AB1A0, 320 bytes long.
Data: < f > 20 66 1C 85 85 02 00 00 20 07 1C 85 85 02 00 00
{273} normal block at 0x00000285851C6D00, 16 bytes long.
Data: < r > 80 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000285851C6DF0, 16 bytes long.
Data: <Xr > 58 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000285851C0660, 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 0x00000285851C6D50, 16 bytes long.
Data: <0r > 30 72 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000285851C0A20, 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 0x00000285851C6C60, 16 bytes long.
Data: <xq > 78 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000285851C6990, 16 bytes long.
Data: <Pq > 50 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000285851C6530, 16 bytes long.
Data: <(q > 28 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000285851C68F0, 16 bytes long.
Data: < q > 00 71 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000285851C6800, 16 bytes long.
Data: < p > D8 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000285851C6C10, 16 bytes long.
Data: < p > B0 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000285851C6EE0, 16 bytes long.
Data: < X > E0 58 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000285851C58E0, 40 bytes long.
Data: < n > E0 6E 1C 85 85 02 00 00 80 05 1B 85 85 02 00 00
{259} normal block at 0x00000285851C64E0, 16 bytes long.
Data: < p > 90 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000285851C6120, 16 bytes long.
Data: <hp > 68 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000285851C1380, 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 0x00000285851C60D0, 16 bytes long.
Data: <@p > 40 70 1C 85 85 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000285851C7040, 992 bytes long.
Data: < ` > D0 60 1C 85 85 02 00 00 80 13 1C 85 85 02 00 00
{91} normal block at 0x00000285851C0600, 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 0x00000285851BDA30, 16 bytes long.
Data: <p > 70 C4 1A 85 85 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000285851AC470, 40 bytes long.
Data: <0 > 30 DA 1B 85 85 02 00 00 00 06 1C 85 85 02 00 00
{68} normal block at 0x00000285851BD760, 16 bytes long.
Data: < W > 80 EA 57 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000285851BDAD0, 16 bytes long.
Data: <@ W > 40 E9 57 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000285851BD8A0, 16 bytes long.
Data: < WT > F8 57 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000285851BD670, 16 bytes long.
Data: < WT > D8 57 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000285851BDB70, 16 bytes long.
Data: <P T > 50 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000285851BD990, 16 bytes long.
Data: <0 T > 30 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000285851BD620, 16 bytes long.
Data: < T > E0 02 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000285851BD5D0, 16 bytes long.
Data: < T > 10 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000285851BD850, 16 bytes long.
Data: <p T > 70 04 54 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000285851BD120, 16 bytes long.
Data: < R > 18 C0 52 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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