Task 38584375
| Name | PFKFB3_A18_A25_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6148_2 |
| Workunit | 31545675 |
| Created | 17 Dec 2025, 12:04:52 UTC |
| Sent | 17 Dec 2025, 12:05:01 UTC |
| Report deadline | 22 Dec 2025, 12:05:01 UTC |
| Received | 18 Dec 2025, 5:31:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 8 hours 22 min 46 sec |
| CPU time | 8 hours 20 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,445.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.57 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:13:55 (14756): wrapper (7.9.26016): starting
05:13:55 (14756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
05:13:57 (14756): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:13:57 (14756): 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) : {3835118} normal block at 0x000001DE1532D620, 8 bytes long.
Data: < > 00 00 83 15 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001DE15334AC0, 1080 bytes long.
Data: <` $ > 60 A3 00 00 CD CD CD CD 24 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DE15320850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:55:32 (55792): wrapper (7.9.26016): starting
06:55:32 (55792): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x0000021BDDE05540, 8 bytes long.
Data: < 3 > 00 00 33 DE 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021BDDE060D0, 1080 bytes long.
Data: <(9 > 28 39 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:41:43 (30484): wrapper (7.9.26016): starting
09:41:43 (30484): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000002CE3EA25760, 8 bytes long.
Data: < > > 00 00 9A 3E CE 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002CE3EA26A50, 1080 bytes long.
Data: < > 10 9A 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
11:23:47 (43144): wrapper (7.9.26016): starting
11:23:47 (43144): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x00000148BCD46210, 8 bytes long.
Data: < H > 00 00 1D BD 48 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000148BCD46880, 1080 bytes long.
Data: <p > 70 C9 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:17:24 (46808): wrapper (7.9.26016): starting
14:17:24 (46808): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x00000218808376A0, 8 bytes long.
Data: < { > 00 00 7B 80 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000218808386C0, 1080 bytes long.
Data: <` > 60 BB 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:10:22 (1344): wrapper (7.9.26016): starting
18:10:22 (1344): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000001E9D9075D50, 8 bytes long.
Data: < > 00 00 AE DA E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E9D9076A50, 1080 bytes long.
Data: < 2 > D0 32 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:03:14 (41340): wrapper (7.9.26016): starting
22:03:14 (41340): 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
22:30:32 (41340): C:/Windows/system32/cmd.exe exited; CPU time 1551.234375
22:30:32 (41340): 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: 35891784 bytes.
Dumping objects ->
{1552} normal block at 0x0000024AE8DA0230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1541} normal block at 0x0000024AE8DA0700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000024AE8DA0930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1519} normal block at 0x0000024AE8DA0380, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1508} normal block at 0x0000024AE8DA0850, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1477} normal block at 0x0000024AE8D8F260, 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) : {1464} normal block at 0x0000024AE8DA6030, 8 bytes long.
Data: < J > 00 00 85 EA 4A 02 00 00
{305} normal block at 0x0000024AE8DA60D0, 8 bytes long.
Data: < h J > 80 68 DA E8 4A 02 00 00
{296} normal block at 0x0000024AE8D91C30, 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 0x0000024AE8DA63F0, 16 bytes long.
Data: < g J > 88 67 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024AE8DA5680, 16 bytes long.
Data: <`g J > 60 67 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024AE8DA15D0, 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 0x0000024AE8DA5EA0, 16 bytes long.
Data: <8g J > 38 67 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024AE8DA54F0, 16 bytes long.
Data: < g J > 10 67 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024AE8DA6300, 16 bytes long.
Data: < f J > E8 66 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024AE8DA59A0, 16 bytes long.
Data: < f J > C0 66 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024AE8DA0690, 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 0x0000024AE8DA5FE0, 16 bytes long.
Data: <x J > 78 B4 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024AE8DA0F10, 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 0x0000024AE8DA5770, 16 bytes long.
Data: <P J > 50 B4 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024AE8DA5950, 16 bytes long.
Data: <( J > 28 B4 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024AE8DA58B0, 16 bytes long.
Data: < J > 00 B4 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024AE8DA5630, 16 bytes long.
Data: < J > D8 B3 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024AE8DA5E50, 16 bytes long.
Data: < J > B0 B3 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024AE8DA5C70, 16 bytes long.
Data: < J > 88 B3 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024AE8DA12D0, 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 0x0000024AE8DA5F90, 16 bytes long.
Data: <` J > 60 B3 D8 E8 4A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024AE8D8B360, 320 bytes long.
Data: < _ J J > 90 5F DA E8 4A 02 00 00 D0 12 DA E8 4A 02 00 00
{275} normal block at 0x0000024AE8DA6260, 16 bytes long.
Data: < f J > A0 66 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024AE8DA6210, 16 bytes long.
Data: <xf J > 78 66 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024AE8DA1750, 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 0x0000024AE8DA6120, 16 bytes long.
Data: <Pf J > 50 66 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024AE8DA0BB0, 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 0x0000024AE8DA5860, 16 bytes long.
Data: < e J > 98 65 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024AE8DA5DB0, 16 bytes long.
Data: <pe J > 70 65 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024AE8DA56D0, 16 bytes long.
Data: <He J > 48 65 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024AE8DA62B0, 16 bytes long.
Data: < e J > 20 65 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024AE8DA61C0, 16 bytes long.
Data: < d J > F8 64 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024AE8DA59F0, 16 bytes long.
Data: < d J > D0 64 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024AE8DA5F40, 16 bytes long.
Data: < J > B0 05 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024AE8DA05B0, 40 bytes long.
Data: <@_ J ` J > 40 5F DA E8 4A 02 00 00 60 F2 D8 E8 4A 02 00 00
{261} normal block at 0x0000024AE8DA5EF0, 16 bytes long.
Data: < d J > B0 64 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024AE8DA5B80, 16 bytes long.
Data: < d J > 88 64 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024AE8DA0EB0, 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 0x0000024AE8DA55E0, 16 bytes long.
Data: <`d J > 60 64 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024AE8DA6460, 992 bytes long.
Data: < U J J > E0 55 DA E8 4A 02 00 00 B0 0E DA E8 4A 02 00 00
{93} normal block at 0x0000024AE8DA10F0, 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 0x0000024AE8D9D600, 16 bytes long.
Data: < J > E0 07 DA E8 4A 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000024AE8DA07E0, 40 bytes long.
Data: < J J > 00 D6 D9 E8 4A 02 00 00 F0 10 DA E8 4A 02 00 00
{70} normal block at 0x0000024AE8D9D650, 16 bytes long.
Data: < ; > 80 EA 3B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024AE8D9D290, 16 bytes long.
Data: <@ ; > 40 E9 3B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024AE8D9D6A0, 16 bytes long.
Data: < W8 > F8 57 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024AE8D9D830, 16 bytes long.
Data: < W8 > D8 57 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024AE8D9DE20, 16 bytes long.
Data: <P 8 > 50 04 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024AE8D9D2E0, 16 bytes long.
Data: <0 8 > 30 04 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024AE8D9DC40, 16 bytes long.
Data: < 8 > E0 02 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024AE8D9D7E0, 16 bytes long.
Data: < 8 > 10 04 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024AE8D9DB50, 16 bytes long.
Data: <p 8 > 70 04 38 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024AE8D9DB00, 16 bytes long.
Data: < 6 > 18 C0 36 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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