Task 38583002
| Name | PFKFB3_A28_A07_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2738_0 |
| Workunit | 31547214 |
| Created | 13 Dec 2025, 16:59:22 UTC |
| Sent | 13 Dec 2025, 16:59:23 UTC |
| Report deadline | 18 Dec 2025, 16:59:23 UTC |
| Received | 13 Dec 2025, 21:54:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 4 hours 35 min 3 sec |
| CPU time | 4 hours 35 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,461.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 788.70 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:02:22 (33528): wrapper (7.9.26016): starting
12:02:22 (33528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
12:02:24 (33528): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:02:24 (33528): 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\30\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\30\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 0x0000025DB5F3CEB0, 8 bytes long.
Data: < ] > 00 00 DA B5 5D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000025DB8111980, 1080 bytes long.
Data: <\ > 5C 92 00 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025DB5F2FA50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:30:57 (28536): wrapper (7.9.26016): starting
12:30:57 (28536): 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\30\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
16:50:59 (28536): C:/Windows/system32/cmd.exe exited; CPU time 15746.625000
16:50:59 (28536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 341871595 bytes.
Dumping objects ->
{1541} normal block at 0x000001AE37C44370, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001AE37C441B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001AE37C44300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001AE37C443E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001AE37C44450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001AE37C30AC0, 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) : {1453} normal block at 0x000001AE37C45240, 8 bytes long.
Data: < 7 > 00 00 A7 37 AE 01 00 00
{305} normal block at 0x000001AE37C45790, 8 bytes long.
Data: < \ 7 > C0 5C C4 37 AE 01 00 00
{296} normal block at 0x000001AE37C37F80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001AE37C451A0, 16 bytes long.
Data: < [ 7 > C8 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE37C44CA0, 16 bytes long.
Data: < [ 7 > A0 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AE37C400B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001AE37C45330, 16 bytes long.
Data: <x[ 7 > 78 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE37C44E80, 16 bytes long.
Data: <P[ 7 > 50 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AE37C45650, 16 bytes long.
Data: <([ 7 > 28 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE37C44D90, 16 bytes long.
Data: < [ 7 > 00 5B C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE37C447D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001AE37C45830, 16 bytes long.
Data: < 7 > 18 EB C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE37C40290, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001AE37C453D0, 16 bytes long.
Data: < 7 > F0 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AE37C45740, 16 bytes long.
Data: < 7 > C8 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE37C457E0, 16 bytes long.
Data: < 7 > A0 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE37C44C00, 16 bytes long.
Data: <x 7 > 78 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE37C45100, 16 bytes long.
Data: <P 7 > 50 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE37C452E0, 16 bytes long.
Data: <( 7 > 28 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE37C40A10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001AE37C44AC0, 16 bytes long.
Data: < 7 > 00 EA C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE37C2EA00, 320 bytes long.
Data: < J 7 7 > C0 4A C4 37 AE 01 00 00 10 0A C4 37 AE 01 00 00
{275} normal block at 0x000001AE37C450B0, 16 bytes long.
Data: < Z 7 > E0 5A C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE37C44F20, 16 bytes long.
Data: < Z 7 > B8 5A C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE37C40770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001AE37C44B60, 16 bytes long.
Data: < Z 7 > 90 5A C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE37C40050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001AE37C456F0, 16 bytes long.
Data: < Y 7 > D8 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AE37C44A70, 16 bytes long.
Data: < Y 7 > B0 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE37C45600, 16 bytes long.
Data: < Y 7 > 88 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE37C44C50, 16 bytes long.
Data: <`Y 7 > 60 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE37C44BB0, 16 bytes long.
Data: <8Y 7 > 38 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE37C454C0, 16 bytes long.
Data: < Y 7 > 10 59 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE37C45060, 16 bytes long.
Data: < B 7 > 20 42 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AE37C44220, 40 bytes long.
Data: <`P 7 7 > 60 50 C4 37 AE 01 00 00 C0 0A C3 37 AE 01 00 00
{261} normal block at 0x000001AE37C45150, 16 bytes long.
Data: < X 7 > F0 58 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE37C44ED0, 16 bytes long.
Data: < X 7 > C8 58 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AE37C3FFF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001AE37C451F0, 16 bytes long.
Data: < X 7 > A0 58 C4 37 AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE37C458A0, 992 bytes long.
Data: < Q 7 7 > F0 51 C4 37 AE 01 00 00 F0 FF C3 37 AE 01 00 00
{93} normal block at 0x000001AE37C40A70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001AE37C3CD70, 16 bytes long.
Data: < 7 > D0 C0 C2 37 AE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AE37C2C0D0, 40 bytes long.
Data: <p 7 p 7 > 70 CD C3 37 AE 01 00 00 70 0A C4 37 AE 01 00 00
{70} normal block at 0x000001AE37C3D360, 16 bytes long.
Data: < 3 > 80 EA 8B 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AE37C3D180, 16 bytes long.
Data: <@ 3 > 40 E9 8B 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AE37C3CC30, 16 bytes long.
Data: < W 3 > F8 57 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AE37C3D040, 16 bytes long.
Data: < W 3 > D8 57 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AE37C3CFF0, 16 bytes long.
Data: <P 3 > 50 04 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AE37C3C6E0, 16 bytes long.
Data: <0 3 > 30 04 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AE37C3C640, 16 bytes long.
Data: < 3 > E0 02 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AE37C3D270, 16 bytes long.
Data: < 3 > 10 04 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AE37C3CFA0, 16 bytes long.
Data: <p 3 > 70 04 88 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AE37C3C960, 16 bytes long.
Data: < 3 > 18 C0 86 33 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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