Task 38583495
| Name | PFKFB3_A14_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND1969_0 |
| Workunit | 31547615 |
| Created | 14 Dec 2025, 7:07:02 UTC |
| Sent | 14 Dec 2025, 7:07:07 UTC |
| Report deadline | 19 Dec 2025, 7:07:07 UTC |
| Received | 14 Dec 2025, 15:46:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639838 |
| Run time | 5 hours 46 min 14 sec |
| CPU time | 5 hours 46 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 777.91 MB |
| Peak swap size | 13.05 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:14:25 (10160): wrapper (7.9.26016): starting
02:14:25 (10160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
02:14:29 (10160): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:14:29 (10160): 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\31\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\31\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) : {3835368} normal block at 0x00000295F994E250, 8 bytes long.
Data: < > 00 00 FF F9 95 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000295F993D5E0, 1080 bytes long.
Data: < s > 0C 73 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000295F99418E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:13:04 (4232): wrapper (7.9.26016): starting
03:13:04 (4232): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x0000017FEEA36160, 8 bytes long.
Data: < > 00 00 FD EE 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000017FEEA36640, 1080 bytes long.
Data: < > 10 85 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
04:23:00 (31480): wrapper (7.9.26016): starting
04:23:00 (31480): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x00000129FF2D6160, 8 bytes long.
Data: < ' ) > 00 00 27 FF 29 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000129FF2D6780, 1080 bytes long.
Data: < > 18 80 00 00 CD CD CD CD 0C 00 00 00 00 00 00 00
Object dump complete.
05:25:17 (508): wrapper (7.9.26016): starting
05:25:17 (508): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x00000168CC297230, 8 bytes long.
Data: < r h > 00 00 72 CC 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000168CC297C80, 1080 bytes long.
Data: < > 84 84 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
06:20:40 (32200): wrapper (7.9.26016): starting
06:20:40 (32200): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x00000221929B5BC0, 8 bytes long.
Data: < ! > 00 00 EE 92 21 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000221929B6780, 1080 bytes long.
Data: < & > B8 26 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:23:52 (33388): wrapper (7.9.26016): starting
07:23:52 (33388): 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\31\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1713} normal block at 0x0000019ABD5456B0, 8 bytes long.
Data: < N > 00 00 4E BD 9A 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000019ABD5467C0, 1080 bytes long.
Data: < ~ > C4 7E 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
08:27:06 (8876): wrapper (7.9.26016): starting
08:27:06 (8876): 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\31\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
10:42:14 (8876): C:/Windows/system32/cmd.exe exited; CPU time 7983.265625
10:42:14 (8876): 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: 153306325 bytes.
Dumping objects ->
{1801} normal block at 0x00000263A8803900, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x00000263A8803AC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1779} normal block at 0x00000263A8803970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1768} normal block at 0x00000263A8803D60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1757} normal block at 0x00000263A8803A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1726} normal block at 0x00000263A87EF180, 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) : {1713} normal block at 0x00000263A88062B0, 8 bytes long.
Data: < w c > 00 00 77 A8 63 02 00 00
{306} normal block at 0x00000263A8805EA0, 8 bytes long.
Data: < g c > E0 67 80 A8 63 02 00 00
{297} normal block at 0x00000263A87F1910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000263A8805B80, 16 bytes long.
Data: < f c > E8 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000263A8806170, 16 bytes long.
Data: < f c > C0 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000263A8800990, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000263A8805DB0, 16 bytes long.
Data: < f c > 98 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000263A8805400, 16 bytes long.
Data: <pf c > 70 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000263A8806260, 16 bytes long.
Data: <Hf c > 48 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000263A8805900, 16 bytes long.
Data: < f c > 20 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000263A8803B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000263A8805D10, 16 bytes long.
Data: < c > 18 06 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000263A8801110, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000263A88054A0, 16 bytes long.
Data: < c > F0 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000263A88058B0, 16 bytes long.
Data: < c > C8 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000263A88061C0, 16 bytes long.
Data: < c > A0 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000263A8805AE0, 16 bytes long.
Data: <x c > 78 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000263A8805860, 16 bytes long.
Data: <P c > 50 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000263A8805A40, 16 bytes long.
Data: <( c > 28 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000263A8800B70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000263A8805BD0, 16 bytes long.
Data: < c > 00 05 7F A8 63 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000263A87F0500, 320 bytes long.
Data: < [ c p c > D0 5B 80 A8 63 02 00 00 70 0B 80 A8 63 02 00 00
{276} normal block at 0x00000263A8805540, 16 bytes long.
Data: < f c > 00 66 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000263A8805D60, 16 bytes long.
Data: < e c > D8 65 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000263A88008D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000263A8805950, 16 bytes long.
Data: < e c > B0 65 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000263A8800B10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000263A8805F40, 16 bytes long.
Data: < d c > F8 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000263A88060D0, 16 bytes long.
Data: < d c > D0 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000263A8805810, 16 bytes long.
Data: < d c > A8 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000263A8806030, 16 bytes long.
Data: < d c > 80 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000263A8805E50, 16 bytes long.
Data: <Xd c > 58 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000263A88059F0, 16 bytes long.
Data: <0d c > 30 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000263A8805EF0, 16 bytes long.
Data: < = c > D0 3D 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000263A8803DD0, 40 bytes long.
Data: < ^ c ~ c > F0 5E 80 A8 63 02 00 00 80 F1 7E A8 63 02 00 00
{262} normal block at 0x00000263A88059A0, 16 bytes long.
Data: < d c > 10 64 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000263A88057C0, 16 bytes long.
Data: < c c > E8 63 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000263A8801470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000263A8805E00, 16 bytes long.
Data: < c c > C0 63 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000263A88063C0, 992 bytes long.
Data: < ^ c p c > 00 5E 80 A8 63 02 00 00 70 14 80 A8 63 02 00 00
{94} normal block at 0x00000263A8801530, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000263A87FDCA0, 16 bytes long.
Data: < ; c > A0 3B 80 A8 63 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000263A8803BA0, 40 bytes long.
Data: < c 0 c > A0 DC 7F A8 63 02 00 00 30 15 80 A8 63 02 00 00
{71} normal block at 0x00000263A87FD070, 16 bytes long.
Data: < > 80 EA 87 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000263A87FD7A0, 16 bytes long.
Data: <@ > 40 E9 87 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000263A87FD750, 16 bytes long.
Data: < W > F8 57 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000263A87FD5C0, 16 bytes long.
Data: < W > D8 57 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000263A87FD390, 16 bytes long.
Data: <P > 50 04 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000263A87FDED0, 16 bytes long.
Data: <0 > 30 04 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000263A87FD2F0, 16 bytes long.
Data: < > E0 02 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000263A87FCFD0, 16 bytes long.
Data: < > 10 04 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000263A87FD570, 16 bytes long.
Data: <p > 70 04 84 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000263A87FDC50, 16 bytes long.
Data: < > 18 C0 82 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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