Task 38582594
| Name | PFKFB3_A40_A05_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6158_0 |
| Workunit | 31546887 |
| Created | 13 Dec 2025, 7:57:02 UTC |
| Sent | 13 Dec 2025, 7:57:16 UTC |
| Report deadline | 18 Dec 2025, 7:57:16 UTC |
| Received | 14 Dec 2025, 5:35:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637431 |
| Run time | 8 hours 45 min 47 sec |
| CPU time | 5 hours 34 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,453.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 775.58 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
19:52:43 (58688): wrapper (7.9.26016): starting
19:52:44 (58688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A05_0.pdb
QB_A40_A05_0.xml
QB_A40_A05_equil.pdb
QB_A40_A05.inpcrd
QB_A40_A05_input.yaml
QB_A40_A05_mdlambda.pdb
QB_A40_A05_min.pdb
QB_A40_A05_npt.pdb
QB_A40_A05.pdb
QB_A40_A05.prmtop
QB_A40_A05_sys.xml
QB_A40_A05_therm.pdb
run.bat
run.sh
19:53:06 (58688): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:53:06 (58688): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\17\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\17\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.
23:48:33 (17212): wrapper (7.9.26016): starting
23:48:33 (17212): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\17\tmp ÒѾ­´æÔÚ¡£
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x0000023C2C91EDA0, 8 bytes long.
Data: < ,< > 00 00 D2 2C 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848897} normal block at 0x0000023C2C9048A0, 1080 bytes long.
Data: < l > 9C 6C 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x0000023C2C8FA1D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:14:06 (45688): wrapper (7.9.26016): starting
02:14:07 (45688): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\17\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x0000026D4186EB10, 8 bytes long.
Data: < Am > 00 00 83 41 6D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848897} normal block at 0x0000026D438D08E0, 1080 bytes long.
Data: < > B0 A4 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x0000026D4184A450, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:26:04 (61436): wrapper (7.9.26016): starting
02:26:04 (61436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\17\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x000002B48739EB20, 8 bytes long.
Data: < 5 > 00 00 35 87 B4 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848897} normal block at 0x000002B4873848A0, 1080 bytes long.
Data: <( > 28 B9 00 00 CD CD CD CD B8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x000002B487379910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:12:02 (21364): wrapper (7.9.26016): starting
04:12:02 (21364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
»òÅú´¦ÀíÎļþ¡£
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\17\tmp ÒѾ­´æÔÚ¡£
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x000001847573E670, 8 bytes long.
Data: < u > 00 00 D3 75 84 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848897} normal block at 0x00000184757248A0, 1080 bytes long.
Data: <4 > 34 C9 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x000001847571A310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:10:20 (46372): wrapper (7.9.26016): starting
08:10:25 (46372): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\17\tmp ÒѾ­´æÔÚ¡£
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
13:34:09 (46372): C:/Windows/system32/cmd.exe exited; CPU time 13143.625000
13:34:14 (46372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 116067194 bytes.
Dumping objects ->
{3850321} normal block at 0x0000025AC4C70130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850310} normal block at 0x0000025AC4C6FF70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850299} normal block at 0x0000025AC4C6FA30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850288} normal block at 0x0000025AC4C6FB80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850277} normal block at 0x0000025AC4C6FF00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850246} normal block at 0x0000025AC4C93220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850235} normal block at 0x0000025AC6C1D140, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x0000025AC4C6EA80, 8 bytes long.
Data: < [ Z > 00 00 5B C6 5A 02 00 00
{3849557} normal block at 0x0000025AC6C1D460, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848898} normal block at 0x0000025AC4C6E3A0, 8 bytes long.
Data: < H Z > A0 48 C5 C4 5A 02 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x0000025AC4C49F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{336} normal block at 0x0000025AC4C57950, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{335} normal block at 0x0000025AC4C6E580, 16 bytes long.
Data: < Z > C8 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{334} normal block at 0x0000025AC4C6E210, 16 bytes long.
Data: < Z > A0 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{333} normal block at 0x0000025AC4C6D740, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{332} normal block at 0x0000025AC4C6ED00, 16 bytes long.
Data: <x Z > 78 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x0000025AC4C6E990, 16 bytes long.
Data: <P Z > 50 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{330} normal block at 0x0000025AC4C6E120, 16 bytes long.
Data: <( Z > 28 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x0000025AC4C6E940, 16 bytes long.
Data: < Z > 00 F2 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x0000025AC4C6F6B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{327} normal block at 0x0000025AC4C6E670, 16 bytes long.
Data: < Z > 88 C5 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x0000025AC4C6D140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{325} normal block at 0x0000025AC4C6E080, 16 bytes long.
Data: <` Z > 60 C5 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{323} normal block at 0x0000025AC4C6EDF0, 16 bytes long.
Data: <8 Z > 38 C5 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{322} normal block at 0x0000025AC4C6EDA0, 16 bytes long.
Data: < Z > 10 C5 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x0000025AC4C6ECB0, 16 bytes long.
Data: < Z > E8 C4 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x0000025AC4C6EE40, 16 bytes long.
Data: < Z > C0 C4 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x0000025AC4C6E8A0, 16 bytes long.
Data: < Z > 98 C4 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x0000025AC4C6D080, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{317} normal block at 0x0000025AC4C6EB70, 16 bytes long.
Data: <p Z > 70 C4 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x0000025AC4C6C470, 320 bytes long.
Data: <p Z Z > 70 EB C6 C4 5A 02 00 00 80 D0 C6 C4 5A 02 00 00
{315} normal block at 0x0000025AC4C6EA30, 16 bytes long.
Data: < Z > E0 F1 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x0000025AC4C6E440, 16 bytes long.
Data: < Z > B8 F1 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x0000025AC4C6D260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{312} normal block at 0x0000025AC4C6E170, 16 bytes long.
Data: < Z > 90 F1 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x0000025AC4C6CDE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{310} normal block at 0x0000025AC4C6E620, 16 bytes long.
Data: < Z > D8 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000025AC4C6E3F0, 16 bytes long.
Data: < Z > B0 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000025AC4C6E5D0, 16 bytes long.
Data: < Z > 88 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000025AC4C6EC60, 16 bytes long.
Data: <` Z > 60 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000025AC4C6E350, 16 bytes long.
Data: <8 Z > 38 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000025AC4C6E490, 16 bytes long.
Data: < Z > 10 F0 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000025AC4C6E0D0, 16 bytes long.
Data: < Z > A0 FA C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000025AC4C6FAA0, 40 bytes long.
Data: < Z 2 Z > D0 E0 C6 C4 5A 02 00 00 20 32 C9 C4 5A 02 00 00
{301} normal block at 0x0000025AC4C6EB20, 16 bytes long.
Data: < Z > F0 EF C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000025AC4C6E300, 16 bytes long.
Data: < Z > C8 EF C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000025AC4C6D680, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{298} normal block at 0x0000025AC4C6EF30, 16 bytes long.
Data: < Z > A0 EF C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000025AC4C6EFA0, 992 bytes long.
Data: <0 Z Z > 30 EF C6 C4 5A 02 00 00 80 D6 C6 C4 5A 02 00 00
{133} normal block at 0x0000025AC4C6D020, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{132} normal block at 0x0000025AC4C61660, 16 bytes long.
Data: < x Z > 10 78 C6 C4 5A 02 00 00 00 00 00 00 00 00 00 00
{131} normal block at 0x0000025AC4C67810, 40 bytes long.
Data: <` Z Z > 60 16 C6 C4 5A 02 00 00 20 D0 C6 C4 5A 02 00 00
{108} normal block at 0x0000025AC4C61D40, 16 bytes long.
Data: < p > 80 EA C9 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x0000025AC4C612A0, 16 bytes long.
Data: <@ p > 40 E9 C9 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x0000025AC4C61570, 16 bytes long.
Data: < W p > F8 57 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x0000025AC4C61A20, 16 bytes long.
Data: < W p > D8 57 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000025AC4C61AC0, 16 bytes long.
Data: <P p > 50 04 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000025AC4C61BB0, 16 bytes long.
Data: <0 p > 30 04 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000025AC4C61840, 16 bytes long.
Data: < p > E0 02 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x0000025AC4C61E30, 16 bytes long.
Data: < p > 10 04 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x0000025AC4C60F80, 16 bytes long.
Data: <p p > 70 04 C6 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000025AC4C60F30, 16 bytes long.
Data: < p > 18 C0 C4 70 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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