Task 38584577
| Name | PFKFB3_A16_A15_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6407_0 |
| Workunit | 31548130 |
| Created | 17 Dec 2025, 18:45:22 UTC |
| Sent | 17 Dec 2025, 18:45:26 UTC |
| Report deadline | 22 Dec 2025, 18:45:26 UTC |
| Received | 18 Dec 2025, 7:40:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646901 |
| Run time | 12 hours 17 min 22 sec |
| CPU time | 12 hours 17 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,619.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 839.87 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:50:06 (28380): wrapper (7.9.26016): starting
13:50:06 (28380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
13:50:11 (28380): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:50:11 (28380): 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\4\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\4\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) : {3835345} normal block at 0x00000251E88DD3E0, 8 bytes long.
Data: < 2 Q > 00 00 32 EA 51 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000251E88CD920, 1080 bytes long.
Data: <85 > 38 35 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000251E88D1910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:12:18 (30112): wrapper (7.9.26016): starting
20:12:18 (30112): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001A104BA5890, 8 bytes long.
Data: < > 00 00 05 05 A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001A104BA6540, 1080 bytes long.
Data: <( > 28 16 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
20:17:38 (12140): wrapper (7.9.26016): starting
20:17:38 (12140): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000021673C05DE0, 8 bytes long.
Data: < t > 00 00 0E 74 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000021673C066F0, 1080 bytes long.
Data: < - > 18 2D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:27:29 (3592): wrapper (7.9.26016): starting
20:27:29 (3592): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001C6F41E5D40, 8 bytes long.
Data: < > 00 00 14 F4 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001C6F41E6540, 1080 bytes long.
Data: <\% > 5C 25 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
20:40:38 (4720): wrapper (7.9.26016): starting
20:40:38 (4720): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000014177EA6060, 8 bytes long.
Data: < 7xA > 00 00 37 78 41 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000014177EA6540, 1080 bytes long.
Data: < > 0C 1A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
20:55:19 (31376): wrapper (7.9.26016): starting
20:55:19 (31376): 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\4\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
02:37:23 (31376): C:/Windows/system32/cmd.exe exited; CPU time 20537.328125
02:37:23 (31376): 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: 390186950 bytes.
Dumping objects ->
{1783} normal block at 0x0000013387C54880, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1772} normal block at 0x0000013387C54AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1761} normal block at 0x0000013387C548F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1750} normal block at 0x0000013387C54A40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1739} normal block at 0x0000013387C547A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1708} normal block at 0x0000013387C40550, 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) : {1695} normal block at 0x0000013387C55720, 8 bytes long.
Data: < 3 > 00 00 11 88 33 01 00 00
{301} normal block at 0x0000013387C55FE0, 8 bytes long.
Data: <`e 3 > 60 65 C5 87 33 01 00 00
{292} normal block at 0x0000013387C41890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000013387C551D0, 16 bytes long.
Data: <hd 3 > 68 64 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013387C55AE0, 16 bytes long.
Data: <@d 3 > 40 64 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013387C50E10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000013387C55A40, 16 bytes long.
Data: < d 3 > 18 64 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013387C55EA0, 16 bytes long.
Data: < c 3 > F0 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013387C55450, 16 bytes long.
Data: < c 3 > C8 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013387C559F0, 16 bytes long.
Data: < c 3 > A0 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013387C54650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000013387C55400, 16 bytes long.
Data: <h 3 > 68 B2 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013387C51230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000013387C55DB0, 16 bytes long.
Data: <@ 3 > 40 B2 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013387C554F0, 16 bytes long.
Data: < 3 > 18 B2 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013387C552C0, 16 bytes long.
Data: < 3 > F0 B1 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013387C55A90, 16 bytes long.
Data: < 3 > C8 B1 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013387C55D60, 16 bytes long.
Data: < 3 > A0 B1 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013387C55F90, 16 bytes long.
Data: <x 3 > 78 B1 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013387C50BD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000013387C55C20, 16 bytes long.
Data: <P 3 > 50 B1 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013387C3B150, 320 bytes long.
Data: < \ 3 3 > 20 5C C5 87 33 01 00 00 D0 0B C5 87 33 01 00 00
{271} normal block at 0x0000013387C55F40, 16 bytes long.
Data: < c 3 > 80 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013387C55E50, 16 bytes long.
Data: <Xc 3 > 58 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013387C508D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000013387C55900, 16 bytes long.
Data: <0c 3 > 30 63 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013387C51470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000013387C56080, 16 bytes long.
Data: <xb 3 > 78 62 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013387C555E0, 16 bytes long.
Data: <Pb 3 > 50 62 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013387C55E00, 16 bytes long.
Data: <(b 3 > 28 62 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013387C559A0, 16 bytes long.
Data: < b 3 > 00 62 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013387C55D10, 16 bytes long.
Data: < a 3 > D8 61 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000013387C56030, 16 bytes long.
Data: < a 3 > B0 61 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013387C556D0, 16 bytes long.
Data: < F 3 > C0 46 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000013387C546C0, 40 bytes long.
Data: < V 3 P 3 > D0 56 C5 87 33 01 00 00 50 05 C4 87 33 01 00 00
{257} normal block at 0x0000013387C55BD0, 16 bytes long.
Data: < a 3 > 90 61 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013387C55310, 16 bytes long.
Data: <ha 3 > 68 61 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000013387C505D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000013387C55270, 16 bytes long.
Data: <@a 3 > 40 61 C5 87 33 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000013387C56140, 992 bytes long.
Data: <pR 3 3 > 70 52 C5 87 33 01 00 00 D0 05 C5 87 33 01 00 00
{89} normal block at 0x0000013387C50570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000013387C4D5D0, 16 bytes long.
Data: <0 3 > 30 C4 C3 87 33 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000013387C3C430, 40 bytes long.
Data: < 3 p 3 > D0 D5 C4 87 33 01 00 00 70 05 C5 87 33 01 00 00
{66} normal block at 0x0000013387C4CE00, 16 bytes long.
Data: < > 80 EA 88 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013387C4DB20, 16 bytes long.
Data: <@ > 40 E9 88 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013387C4CF90, 16 bytes long.
Data: < W > F8 57 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013387C4D6C0, 16 bytes long.
Data: < W > D8 57 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013387C4D260, 16 bytes long.
Data: <P > 50 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013387C4D210, 16 bytes long.
Data: <0 > 30 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013387C4D2B0, 16 bytes long.
Data: < > E0 02 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000013387C4DD50, 16 bytes long.
Data: < > 10 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000013387C4D170, 16 bytes long.
Data: <p > 70 04 85 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000013387C4DA80, 16 bytes long.
Data: < > 18 C0 83 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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