Task 38583215
| Name | PFKFB3_A01_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND7420_0 |
| Workunit | 31547386 |
| Created | 13 Dec 2025, 22:37:43 UTC |
| Sent | 13 Dec 2025, 22:37:48 UTC |
| Report deadline | 18 Dec 2025, 22:37:48 UTC |
| Received | 14 Dec 2025, 11:16:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641566 |
| Run time | 7 hours 14 min 11 sec |
| CPU time | 6 hours 37 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 766.51 MB |
| Peak swap size | 8.53 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:58:25 (49956): wrapper (7.9.26016): starting
16:58:25 (49956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
16:58:27 (49956): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:58:27 (49956): 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) : {3835198} normal block at 0x000002196999E0D0, 8 bytes long.
Data: < i > 00 00 92 69 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000021969A7E630, 1080 bytes long.
Data: < > B4 02 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021969990DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:16:21 (12788): wrapper (7.9.26016): starting
17:16:21 (12788): 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) : {1541} normal block at 0x000001EA6B7E5F50, 8 bytes long.
Data: < k > 00 00 D0 6B EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001EA6B7E71F0, 1080 bytes long.
Data: <@ > 40 82 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:54:44 (46692): wrapper (7.9.26016): starting
17:54:44 (46692): 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) : {1541} normal block at 0x000001CACD776BF0, 8 bytes long.
Data: < > 00 00 DD CD CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001CACD777120, 1080 bytes long.
Data: < \ > 18 87 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
18:13:01 (27168): wrapper (7.9.26016): starting
18:13:01 (27168): 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) : {1541} normal block at 0x000002805A067020, 8 bytes long.
Data: < Y > 00 00 FF 59 80 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002805A067EC0, 1080 bytes long.
Data: <,@ > 2C 40 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:42:52 (48276): wrapper (7.9.26016): starting
18:42:52 (48276): 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) : {1541} normal block at 0x0000029BA9F86470, 8 bytes long.
Data: < D > 00 00 44 AA 9B 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000029BA9F86EF0, 1080 bytes long.
Data: <8 > 38 B4 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
19:12:41 (39552): wrapper (7.9.26016): starting
19:12:41 (39552): 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) : {1541} normal block at 0x000001FD8FE66920, 8 bytes long.
Data: < > > 00 00 3E 90 FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001FD8FE67120, 1080 bytes long.
Data: < > D8 A4 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
19:49:01 (34668): wrapper (7.9.26016): starting
19:49:01 (34668): 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) : {1541} normal block at 0x0000012CD1DE5F60, 8 bytes long.
Data: < , > 00 00 D9 D1 2C 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000012CD1DE7110, 1080 bytes long.
Data: <l > 6C B6 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:16:57 (35680): wrapper (7.9.26016): starting
22:16:57 (35680): 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) : {1541} normal block at 0x000002B8E9E56040, 8 bytes long.
Data: < % > 00 00 25 EA B8 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002B8E9E571F0, 1080 bytes long.
Data: <t > 74 BE 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:20:27 (49884): wrapper (7.9.26016): starting
22:20:27 (49884): 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) : {1541} normal block at 0x00000263632B6690, 8 bytes long.
Data: < ycc > 00 00 79 63 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000263632B7110, 1080 bytes long.
Data: < > CC 8E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:30:47 (40072): wrapper (7.9.26016): starting
22:30:47 (40072): 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) : {1541} normal block at 0x0000025F17605FF0, 8 bytes long.
Data: < _ > 00 00 9F 17 5F 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000025F176071F0, 1080 bytes long.
Data: < > B0 B4 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
22:35:16 (38792): wrapper (7.9.26016): starting
22:35:16 (38792): 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) : {1541} normal block at 0x000001F6A8407720, 8 bytes long.
Data: < > 00 00 96 A8 F6 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001F6A8408A60, 1080 bytes long.
Data: < > F4 B8 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
02:44:39 (21644): wrapper (7.9.26016): starting
02:44:39 (21644): 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
05:15:12 (21644): C:/Windows/system32/cmd.exe exited; CPU time 8285.203125
05:15:12 (21644): 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: 242117230 bytes.
Dumping objects ->
{1629} normal block at 0x0000017C06F74700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1618} normal block at 0x0000017C06F74690, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1607} normal block at 0x0000017C06F74620, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1596} normal block at 0x0000017C06F745B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x0000017C06F747E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1554} normal block at 0x0000017C06F5F6A0, 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) : {1541} normal block at 0x0000017C06F76400, 8 bytes long.
Data: < | > 00 00 EF 06 7C 01 00 00
{308} normal block at 0x0000017C06F762C0, 8 bytes long.
Data: < q | > F0 71 F7 06 7C 01 00 00
{299} normal block at 0x0000017C06F62190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000017C06F76A90, 16 bytes long.
Data: < p | > F8 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000017C06F76B30, 16 bytes long.
Data: < p | > D0 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000017C06F70300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000017C06F75F00, 16 bytes long.
Data: < p | > A8 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017C06F75EB0, 16 bytes long.
Data: < p | > 80 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017C06F769A0, 16 bytes long.
Data: <Xp | > 58 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017C06F76950, 16 bytes long.
Data: <0p | > 30 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017C06F748C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000017C06F76540, 16 bytes long.
Data: <8 | > 38 0B F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017C06F70180, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000017C06F764F0, 16 bytes long.
Data: < | > 10 0B F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017C06F76900, 16 bytes long.
Data: < | > E8 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017C06F76270, 16 bytes long.
Data: < | > C0 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017C06F76220, 16 bytes long.
Data: < | > 98 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017C06F76090, 16 bytes long.
Data: <p | > 70 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017C06F76D60, 16 bytes long.
Data: <H | > 48 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017C06F70120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000017C06F764A0, 16 bytes long.
Data: < | > 20 0A F6 06 7C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017C06F60A20, 320 bytes long.
Data: < d | | > A0 64 F7 06 7C 01 00 00 20 01 F7 06 7C 01 00 00
{278} normal block at 0x0000017C06F768B0, 16 bytes long.
Data: < p | > 10 70 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017C06F75FF0, 16 bytes long.
Data: < o | > E8 6F F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017C06F70660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000017C06F76A40, 16 bytes long.
Data: < o | > C0 6F F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017C06F6FD00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000017C06F75E60, 16 bytes long.
Data: < o | > 08 6F F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017C06F75E10, 16 bytes long.
Data: < n | > E0 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017C06F766D0, 16 bytes long.
Data: < n | > B8 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017C06F76810, 16 bytes long.
Data: < n | > 90 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017C06F76C70, 16 bytes long.
Data: <hn | > 68 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017C06F76450, 16 bytes long.
Data: <@n | > 40 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017C06F76310, 16 bytes long.
Data: < C | > 10 43 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017C06F74310, 40 bytes long.
Data: < c | | > 10 63 F7 06 7C 01 00 00 A0 F6 F5 06 7C 01 00 00
{264} normal block at 0x0000017C06F761D0, 16 bytes long.
Data: < n | > 20 6E F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017C06F763B0, 16 bytes long.
Data: < m | > F8 6D F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017C06F700C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000017C06F76360, 16 bytes long.
Data: < m | > D0 6D F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017C06F76DD0, 992 bytes long.
Data: <`c | | > 60 63 F7 06 7C 01 00 00 C0 00 F7 06 7C 01 00 00
{96} normal block at 0x0000017C06F6FEE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000017C06F6E1F0, 16 bytes long.
Data: <pG | > 70 47 F7 06 7C 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000017C06F74770, 40 bytes long.
Data: < | | > F0 E1 F6 06 7C 01 00 00 E0 FE F6 06 7C 01 00 00
{73} normal block at 0x0000017C06F6DCA0, 16 bytes long.
Data: < : > 80 EA C2 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017C06F6E2E0, 16 bytes long.
Data: <@ : > 40 E9 C2 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017C06F6D9D0, 16 bytes long.
Data: < W : > F8 57 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017C06F6E0B0, 16 bytes long.
Data: < W : > D8 57 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017C06F6E100, 16 bytes long.
Data: <P : > 50 04 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017C06F6D930, 16 bytes long.
Data: <0 : > 30 04 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017C06F6DF20, 16 bytes long.
Data: < : > E0 02 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017C06F6D6B0, 16 bytes long.
Data: < : > 10 04 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017C06F6DF70, 16 bytes long.
Data: <p : > 70 04 BF 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017C06F6DB60, 16 bytes long.
Data: < : > 18 C0 BD 3A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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