Task 38581257
| Name | PFKFB3_A33_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8771_0 |
| Workunit | 31545783 |
| Created | 12 Dec 2025, 10:41:08 UTC |
| Sent | 12 Dec 2025, 10:41:16 UTC |
| Report deadline | 17 Dec 2025, 10:41:16 UTC |
| Received | 13 Dec 2025, 17:06:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 8 hours 26 min 32 sec |
| CPU time | 7 hours 43 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 816.26 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:51:06 (59196): wrapper (7.9.26016): starting
19:51:06 (59196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A37_0.pdb
QB_A33_A37_0.xml
QB_A33_A37_equil.pdb
QB_A33_A37.inpcrd
QB_A33_A37_input.yaml
QB_A33_A37_mdlambda.pdb
QB_A33_A37_min.pdb
QB_A33_A37_npt.pdb
QB_A33_A37.pdb
QB_A33_A37.prmtop
QB_A33_A37_sys.xml
QB_A33_A37_therm.pdb
run.bat
run.sh
19:51:12 (59196): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:51:12 (59196): 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 'D:\BOINCproject\slots\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3842256} normal block at 0x00000233DBE5EC30, 8 bytes long.
Data: < 0 3 > 00 00 30 DC 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {3840764} normal block at 0x00000233DDFD5D20, 1080 bytes long.
Data: <x , > 78 F0 00 00 CD CD CD CD 2C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000233DBE52530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:40:36 (2340): wrapper (7.9.26016): starting
13:40:36 (2340): 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 D:\BOINCproject\slots\3\tmp ÒѾ­´æÔÚ¡£
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 'D:\BOINCproject\slots\3\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) : {3850275} normal block at 0x000001E6BC43EB90, 8 bytes long.
Data: < > 00 00 93 BC E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848783} normal block at 0x000001E6BC42E610, 1080 bytes long.
Data: < > 18 87 00 00 CD CD CD CD BC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001E6BC4325E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:02:42 (28192): wrapper (7.9.26016): starting
18:02:42 (28192): 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 D:\BOINCproject\slots\3\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:23:00 (28192): BOINC client no longer exists - exiting
18:23:00 (28192): timer handler: client dead, exiting
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850275} normal block at 0x0000023197E5EE70, 8 bytes long.
Data: < 1 > 00 00 E3 97 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848783} normal block at 0x0000023197E4E5E0, 1080 bytes long.
Data: < H > 04 48 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000023197E52320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:40:19 (35048): wrapper (7.9.26016): starting
18:40:19 (35048): 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 D:\BOINCproject\slots\3\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
00:09:35 (35048): C:/Windows/system32/cmd.exe exited; CPU time 19784.312500
00:09:35 (35048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 460909493 bytes.
Dumping objects ->
{3850359} normal block at 0x000001B9C6CBEB50, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850348} normal block at 0x000001B9C6CB5300, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850337} normal block at 0x000001B9C6CB5DE0, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3850326} normal block at 0x000001B9C6CB5900, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850315} normal block at 0x000001B9C6CB5000, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3850284} normal block at 0x000001B9C6CBF020, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3850271} normal block at 0x000001B9C4B2F820, 8 bytes long.
Data: < > 00 00 FD C4 B9 01 00 00
{3848780} normal block at 0x000001B9C4B2FCD0, 8 bytes long.
Data: < > F0 89 BF C6 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001B9C4B26DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001B9C4B25D60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x000001B9C4B3B670, 16 bytes long.
Data: < > B8 BE B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001B9C4B3B530, 16 bytes long.
Data: < > 90 BE B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001B9C4B34620, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x000001B9C4B3AD10, 16 bytes long.
Data: <h > 68 BE B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001B9C4B3AF90, 16 bytes long.
Data: <@ > 40 BE B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B9C4B3B3F0, 16 bytes long.
Data: < > 18 BE B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B9C4B3AC70, 16 bytes long.
Data: < > F0 BD B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B9C4B357C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x000001B9C4B3B440, 16 bytes long.
Data: < B > 98 42 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B9C4B34860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x000001B9C4B3B760, 16 bytes long.
Data: <pB > 70 42 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B9C4B3B710, 16 bytes long.
Data: <HB > 48 42 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B9C4B3ACC0, 16 bytes long.
Data: < B > 20 42 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9C4B3B6C0, 16 bytes long.
Data: < A > F8 41 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B9C4B3ABD0, 16 bytes long.
Data: < A > D0 41 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9C4B3BB20, 16 bytes long.
Data: < A > A8 41 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9C4B351C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x000001B9C4B3B7B0, 16 bytes long.
Data: < A > 80 41 B2 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B9C4B24180, 320 bytes long.
Data: < Q > B0 B7 B3 C4 B9 01 00 00 C0 51 B3 C4 B9 01 00 00
{286} normal block at 0x000001B9C4B3AF40, 16 bytes long.
Data: < > D0 BD B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B9C4B3B4E0, 16 bytes long.
Data: < > A8 BD B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B9C4B34920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x000001B9C4B3B260, 16 bytes long.
Data: < > 80 BD B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9C4B34800, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x000001B9C4B3B120, 16 bytes long.
Data: < > C8 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9C4B3AE00, 16 bytes long.
Data: < > A0 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B9C4B3B210, 16 bytes long.
Data: <x > 78 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B9C4B3BA80, 16 bytes long.
Data: <P > 50 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B9C4B3B350, 16 bytes long.
Data: <( > 28 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B9C4B3BA30, 16 bytes long.
Data: < > 00 BC B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B9C4B3B850, 16 bytes long.
Data: < X > A0 58 B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B9C4B358A0, 40 bytes long.
Data: <P > 50 B8 B3 C4 B9 01 00 00 20 F0 CB C6 B9 01 00 00
{272} normal block at 0x000001B9C4B3B3A0, 16 bytes long.
Data: < > E0 BB B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B9C4B3B9E0, 16 bytes long.
Data: < > B8 BB B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9C4B34F80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x000001B9C4B3B030, 16 bytes long.
Data: < > 90 BB B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9C4B3BB90, 992 bytes long.
Data: <0 O > 30 B0 B3 C4 B9 01 00 00 80 4F B3 C4 B9 01 00 00
{104} normal block at 0x000001B9C4B353A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x000001B9C4B2FC30, 16 bytes long.
Data: < Y > F0 59 B3 C4 B9 01 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001B9C4B359F0, 40 bytes long.
Data: <0 S > 30 FC B2 C4 B9 01 00 00 A0 53 B3 C4 B9 01 00 00
{79} normal block at 0x000001B9C4B30180, 16 bytes long.
Data: < > 80 EA 8D 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001B9C4B30270, 16 bytes long.
Data: <@ > 40 E9 8D 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001B9C4B30090, 16 bytes long.
Data: < W > F8 57 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001B9C4B2F870, 16 bytes long.
Data: < W > D8 57 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001B9C4B30130, 16 bytes long.
Data: <P > 50 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001B9C4B30680, 16 bytes long.
Data: <0 > 30 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001B9C4B30040, 16 bytes long.
Data: < > E0 02 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B9C4B30720, 16 bytes long.
Data: < > 10 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B9C4B2FA50, 16 bytes long.
Data: <p > 70 04 8A 09 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B9C4B300E0, 16 bytes long.
Data: < > 18 C0 88 09 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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