Task 38582784
| Name | PFKFB3_A41_A40_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2110_0 |
| Workunit | 31547039 |
| Created | 13 Dec 2025, 11:46:55 UTC |
| Sent | 13 Dec 2025, 11:46:57 UTC |
| Report deadline | 18 Dec 2025, 11:46:57 UTC |
| Received | 17 Dec 2025, 21:46:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637431 |
| Run time | 8 hours 50 min 52 sec |
| CPU time | 5 hours 34 min 55 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 | 778.53 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
13:36:05 (20864): wrapper (7.9.26016): starting
13:36:05 (20864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
13:36:37 (20864): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:40 (20864): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835548} normal block at 0x000001B4BA16EBB0, 8 bytes long.
Data: < Z > 00 00 5A BA B4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834214} normal block at 0x000001B4BA1548A0, 1080 bytes long.
Data: < ` $ > A8 620:17:11 (46336): wrapper (7.9.26016): starting
20:17:13 (46336): 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¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850231} normal block at 0x0000019AFFB2E7A0, 8 bytes long.
Data: < > 00 00 19 80 9A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848897} normal block at 0x0000019AFFB148A0, 1080 bytes long.
Data: < $ > 94 AA 00 00 CD CD CD CD 24 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {351} normal block at 0x0000019AFFB17AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:39:21 (29232): wrapper (7.9.26016): starting
08:39:22 (29232): 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¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850215} normal block at 0x0000020B802FFDF0, 8 bytes long.
Data: < > 00 00 94 80 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848881} normal block at 0x0000020B823B0540, 1080 bytes long.
Data: < > C8 DE 00 00 CD CD CD CD A4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {347} normal block at 0x0000020B802D9820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:00:41 (50688): wrapper (7.9.26016): starting
09:00:41 (50688): 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¡£
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
11:56:22 (50688): C:/Windows/system32/cmd.exe exited; CPU time 6178.343750
11:56:26 (50688): 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: 61717060 bytes.
Dumping objects ->
{3850305} normal block at 0x0000025C80AD0240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850294} normal block at 0x0000025C80ACF910, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850283} normal block at 0x0000025C80ACF8A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850272} normal block at 0x0000025C80ACFFA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850261} normal block at 0x0000025C80ACFF30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850230} normal block at 0x0000025C829010D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850219} normal block at 0x0000025C82A17540, 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) : {3850215} normal block at 0x0000025C80ACE380, 8 bytes long.
Data: < \ > 00 00 A7 80 5C 02 00 00
{3849541} normal block at 0x0000025C82A17860, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848882} normal block at 0x0000025C80ACE330, 8 bytes long.
Data: < \ > B0 0F A5 82 5C 02 00 00
..\zip\boinc_zip.cpp(122) : {347} normal block at 0x0000025C80AA9D20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x0000025C80AB7F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{331} normal block at 0x0000025C80ACEAB0, 16 bytes long.
Data: < \ > F8 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{330} normal block at 0x0000025C80ACEA60, 16 bytes long.
Data: < \ > D0 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x0000025C80AC8400, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{328} normal block at 0x0000025C80ACEA10, 16 bytes long.
Data: < \ > A8 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x0000025C80ACEE70, 16 bytes long.
Data: < \ > 80 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x0000025C80ACE2E0, 16 bytes long.
Data: <X \ > 58 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{325} normal block at 0x0000025C80ACE010, 16 bytes long.
Data: <0 \ > 30 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x0000025C80ACF520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{323} normal block at 0x0000025C80ACED80, 16 bytes long.
Data: < \ > 88 BF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{322} normal block at 0x0000025C80AC85E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{321} normal block at 0x0000025C80ACE970, 16 bytes long.
Data: <` \ > 60 BF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x0000025C80ACE8D0, 16 bytes long.
Data: <8 \ > 38 BF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x0000025C80ACEF60, 16 bytes long.
Data: < \ > 10 BF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x0000025C80ACE880, 16 bytes long.
Data: < \ > E8 BE AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x0000025C80ACEBF0, 16 bytes long.
Data: < \ > C0 BE AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{315} normal block at 0x0000025C80ACE920, 16 bytes long.
Data: < \ > 98 BE AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x0000025C80AC83A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{313} normal block at 0x0000025C80ACE6A0, 16 bytes long.
Data: <p \ > 70 BE AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000025C80ACBE70, 320 bytes long.
Data: < \ \ > A0 E6 AC 80 5C 02 00 00 A0 83 AC 80 5C 02 00 00
{311} normal block at 0x0000025C80ACE240, 16 bytes long.
Data: < \ > 10 F2 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x0000025C80ACEF10, 16 bytes long.
Data: < \ > E8 F1 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000025C80AC8160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{308} normal block at 0x0000025C80ACE1F0, 16 bytes long.
Data: < \ > C0 F1 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000025C80AC82E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{306} normal block at 0x0000025C80ACE150, 16 bytes long.
Data: < \ > 08 F1 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000025C80ACE830, 16 bytes long.
Data: < \ > E0 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000025C80ACE7E0, 16 bytes long.
Data: < \ > B8 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000025C80ACE790, 16 bytes long.
Data: < \ > 90 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000025C80ACE650, 16 bytes long.
Data: <h \ > 68 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000025C80ACE600, 16 bytes long.
Data: <@ \ > 40 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000025C80ACE420, 16 bytes long.
Data: <@ \ > 40 F4 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000025C80ACF440, 40 bytes long.
Data: < \ \ > 20 E4 AC 80 5C 02 00 00 D0 10 90 82 5C 02 00 00
{297} normal block at 0x0000025C80ACE1A0, 16 bytes long.
Data: < \ > 20 F0 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000025C80ACE100, 16 bytes long.
Data: < \ > F8 EF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025C80AC8580, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{294} normal block at 0x0000025C80ACEC90, 16 bytes long.
Data: < \ > D0 EF AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025C80ACEFD0, 992 bytes long.
Data: < \ \ > 90 EC AC 80 5C 02 00 00 80 85 AC 80 5C 02 00 00
{129} normal block at 0x0000025C80AC7AA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{128} normal block at 0x0000025C80ABB550, 16 bytes long.
Data: <0 \ > 30 C7 AC 80 5C 02 00 00 00 00 00 00 00 00 00 00
{127} normal block at 0x0000025C80ACC730, 40 bytes long.
Data: <P \ z \ > 50 B5 AB 80 5C 02 00 00 A0 7A AC 80 5C 02 00 00
{104} normal block at 0x0000025C80ABC2C0, 16 bytes long.
Data: < 'r > 80 EA 27 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000025C80ABB780, 16 bytes long.
Data: <@ 'r > 40 E9 27 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000025C80ABC220, 16 bytes long.
Data: < W$r > F8 57 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x0000025C80ABB910, 16 bytes long.
Data: < W$r > D8 57 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x0000025C80ABC0E0, 16 bytes long.
Data: <P $r > 50 04 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000025C80ABC090, 16 bytes long.
Data: <0 $r > 30 04 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000025C80ABC270, 16 bytes long.
Data: < $r > E0 02 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000025C80ABB960, 16 bytes long.
Data: < $r > 10 04 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000025C80ABB460, 16 bytes long.
Data: <p $r > 70 04 24 72 F7 7F 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025C80ABBD70, 16 bytes long.
Data: < "r > 18 C0 22 72 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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