Task 38582992
| Name | PFKFB3_A25_A41_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7413_1 |
| Workunit | 31546720 |
| Created | 13 Dec 2025, 16:41:55 UTC |
| Sent | 13 Dec 2025, 16:41:58 UTC |
| Report deadline | 18 Dec 2025, 16:41:58 UTC |
| Received | 14 Dec 2025, 0:27:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637915 |
| Run time | 5 hours 58 min 13 sec |
| CPU time | 5 hours 58 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,107.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 801.43 MB |
| Peak swap size | 13.13 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:44:07 (32576): wrapper (7.9.26016): starting
11:44:07 (32576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
11:44:10 (32576): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:44:10 (32576): 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\4\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\4\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) : {3835107} normal block at 0x0000026E9D1BCF80, 8 bytes long.
Data: < Z n > 00 00 5A 9D 6E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000026E9EF346D0, 1080 bytes long.
Data: < q | > D4 71 00 00 CD CD CD CD 7C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026E9D1B0680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:31:11 (20352): wrapper (7.9.26016): starting
13:31:11 (20352): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x00000196CA055430, 8 bytes long.
Data: < G > 00 00 47 CA 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000196CA056790, 1080 bytes long.
Data: < y > A4 79 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
13:34:20 (11740): wrapper (7.9.26016): starting
13:34:20 (11740): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000025A88484EE0, 8 bytes long.
Data: < E Z > 00 00 45 88 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025A88486270, 1080 bytes long.
Data: < Z > B0 5A 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
13:46:51 (29180): wrapper (7.9.26016): starting
13:46:51 (29180): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000020F9E0153F0, 8 bytes long.
Data: < O > 00 00 4F 9E 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020F9E016500, 1080 bytes long.
Data: < > 98 7F 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
14:35:50 (30804): wrapper (7.9.26016): starting
14:35:50 (30804): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x000001479E4B5AA0, 8 bytes long.
Data: < G > 00 00 8C 9E 47 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001479E4B6570, 1080 bytes long.
Data: <@l > 40 6C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:59:27 (31572): wrapper (7.9.26016): starting
14:59:27 (31572): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1454} normal block at 0x0000026B1A2C60B0, 8 bytes long.
Data: < n k > 00 00 6E 1A 6B 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000026B1A2C6630, 1080 bytes long.
Data: < > 90 0E 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
17:11:02 (32284): wrapper (7.9.26016): starting
17:11:02 (32284): 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\4\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
19:26:32 (32284): C:/Windows/system32/cmd.exe exited; CPU time 8085.812500
19:26:32 (32284): 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: 146643864 bytes.
Dumping objects ->
{1542} normal block at 0x0000026464B74740, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000026464B74900, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x0000026464B749E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1509} normal block at 0x0000026464B746D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x0000026464B74C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1467} normal block at 0x0000026464B65780, 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) : {1454} normal block at 0x0000026464B75FC0, 8 bytes long.
Data: < ed > 00 00 0E 65 64 02 00 00
{304} normal block at 0x0000026464B75390, 8 bytes long.
Data: < g dd > 90 67 B7 64 64 02 00 00
{295} normal block at 0x0000026464B61680, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000026464B752A0, 16 bytes long.
Data: < f dd > 98 66 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026464B75A20, 16 bytes long.
Data: <pf dd > 70 66 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026464B70970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000026464B75340, 16 bytes long.
Data: <Hf dd > 48 66 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026464B76100, 16 bytes long.
Data: < f dd > 20 66 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026464B75F70, 16 bytes long.
Data: < e dd > F8 65 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026464B75A70, 16 bytes long.
Data: < e dd > D0 65 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026464B74890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000026464B759D0, 16 bytes long.
Data: < dd > B8 B2 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026464B70DF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000026464B760B0, 16 bytes long.
Data: < dd > 90 B2 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026464B75DE0, 16 bytes long.
Data: <h dd > 68 B2 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026464B75D90, 16 bytes long.
Data: <@ dd > 40 B2 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026464B75D40, 16 bytes long.
Data: < dd > 18 B2 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026464B75CF0, 16 bytes long.
Data: < dd > F0 B1 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026464B75BB0, 16 bytes long.
Data: < dd > C8 B1 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026464B70F10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000026464B75B60, 16 bytes long.
Data: < dd > A0 B1 B5 64 64 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026464B5B1A0, 320 bytes long.
Data: <`[ dd dd > 60 5B B7 64 64 02 00 00 10 0F B7 64 64 02 00 00
{274} normal block at 0x0000026464B75980, 16 bytes long.
Data: < e dd > B0 65 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026464B76060, 16 bytes long.
Data: < e dd > 88 65 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026464B71570, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000026464B75700, 16 bytes long.
Data: <`e dd > 60 65 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026464B71510, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000026464B75ED0, 16 bytes long.
Data: < d dd > A8 64 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026464B75E80, 16 bytes long.
Data: < d dd > 80 64 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026464B75250, 16 bytes long.
Data: <Xd dd > 58 64 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026464B753E0, 16 bytes long.
Data: <0d dd > 30 64 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026464B75930, 16 bytes long.
Data: < d dd > 08 64 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026464B75200, 16 bytes long.
Data: < c dd > E0 63 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026464B75430, 16 bytes long.
Data: <`F dd > 60 46 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026464B74660, 40 bytes long.
Data: <0T dd W dd > 30 54 B7 64 64 02 00 00 80 57 B6 64 64 02 00 00
{260} normal block at 0x0000026464B75AC0, 16 bytes long.
Data: < c dd > C0 63 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026464B75840, 16 bytes long.
Data: < c dd > 98 63 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026464B706D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000026464B75E30, 16 bytes long.
Data: <pc dd > 70 63 B7 64 64 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026464B76370, 992 bytes long.
Data: <0^ dd dd > 30 5E B7 64 64 02 00 00 D0 06 B7 64 64 02 00 00
{92} normal block at 0x0000026464B71150, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000026464B6D380, 16 bytes long.
Data: < W dd > 10 57 B6 64 64 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000026464B65710, 40 bytes long.
Data: < dd P dd > 80 D3 B6 64 64 02 00 00 50 11 B7 64 64 02 00 00
{69} normal block at 0x0000026464B6DB00, 16 bytes long.
Data: < > 80 EA 93 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026464B6DBA0, 16 bytes long.
Data: <@ > 40 E9 93 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026464B6DDD0, 16 bytes long.
Data: < W > F8 57 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026464B6D740, 16 bytes long.
Data: < W > D8 57 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026464B6DC40, 16 bytes long.
Data: <P > 50 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026464B6D5B0, 16 bytes long.
Data: <0 > 30 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026464B6D060, 16 bytes long.
Data: < > E0 02 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026464B6D880, 16 bytes long.
Data: < > 10 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026464B6D6A0, 16 bytes long.
Data: <p > 70 04 90 D6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026464B6D560, 16 bytes long.
Data: < > 18 C0 8E D6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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