Task 38582990
| Name | PFKFB3_A12_A20_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND2005_0 |
| Workunit | 31547204 |
| Created | 13 Dec 2025, 16:38:35 UTC |
| Sent | 13 Dec 2025, 16:38:37 UTC |
| Report deadline | 18 Dec 2025, 16:38:37 UTC |
| Received | 14 Dec 2025, 3:43:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609638 |
| Run time | 9 hours 32 min 12 sec |
| CPU time | 9 hours 14 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,116.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.96 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:02:39 (22768): wrapper (7.9.26016): starting
02:02:39 (22768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20_equil.pdb
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20_mdlambda.pdb
QB_A12_A20_min.pdb
QB_A12_A20_npt.pdb
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
QB_A12_A20_therm.pdb
run.bat
run.sh
02:02:43 (22768): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:02:43 (22768): 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 'E:\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 'E:\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.
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
11:41:33 (22768): C:/Windows/system32/cmd.exe exited; CPU time 33268.500000
11:41:33 (22768): 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: 530457709 bytes.
Dumping objects ->
{3835195} normal block at 0x000001F393585B30, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001F393585C10, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001F3935869A0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x000001F3935861C0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x000001F3935863F0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001F394F7BA50, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x000001F393563310, 8 bytes long.
Data: < O > 00 00 4F 93 F3 01 00 00
{3833944} normal block at 0x000001F393563270, 8 bytes long.
Data: < > 00 EA ED 94 F3 01 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001F393561000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F393561F40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x000001F3935639F0, 16 bytes long.
Data: <X)V > 58 29 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F39355F150, 16 bytes long.
Data: <0)V > 30 29 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F39355D160, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x000001F393553F90, 16 bytes long.
Data: < )V > 08 29 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F393553E50, 16 bytes long.
Data: < (V > E0 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F393554A80, 16 bytes long.
Data: < (V > B8 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F393554990, 16 bytes long.
Data: < (V > 90 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F39355C040, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x000001F393554210, 16 bytes long.
Data: < V > D8 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F39355DC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x000001F393554940, 16 bytes long.
Data: < V > B0 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F393553E00, 16 bytes long.
Data: < V > 88 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F3935548F0, 16 bytes long.
Data: <` V > 60 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F393554D50, 16 bytes long.
Data: <8 V > 38 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F393553FE0, 16 bytes long.
Data: < V > 10 1E 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F393554530, 16 bytes long.
Data: < V > E8 1D 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F39355D880, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x000001F393553EF0, 16 bytes long.
Data: < V > C0 1D 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F393561DC0, 320 bytes long.
Data: < >U U > F0 3E 55 93 F3 01 00 00 80 D8 55 93 F3 01 00 00
{265} normal block at 0x000001F3935548A0, 16 bytes long.
Data: <p(V > 70 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F393554850, 16 bytes long.
Data: <H(V > 48 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F39355D940, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x000001F393554A30, 16 bytes long.
Data: < (V > 20 28 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F39355DA60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x000001F393554CB0, 16 bytes long.
Data: <h'V > 68 27 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F3935544E0, 16 bytes long.
Data: <@'V > 40 27 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F393554490, 16 bytes long.
Data: < 'V > 18 27 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F3935543F0, 16 bytes long.
Data: < &V > F0 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F39355F470, 16 bytes long.
Data: < &V > C8 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F39355F330, 16 bytes long.
Data: < &V > A0 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F39355F100, 16 bytes long.
Data: < U > F0 BE 55 93 F3 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F39355BEF0, 40 bytes long.
Data: < U P > 00 F1 55 93 F3 01 00 00 50 BA F7 94 F3 01 00 00
{251} normal block at 0x000001F39355F560, 16 bytes long.
Data: < &V > 80 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001F39355F5B0, 16 bytes long.
Data: <X&V > 58 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001F39355CF20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x000001F39355F510, 16 bytes long.
Data: <0&V > 30 26 56 93 F3 01 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x000001F393562630, 992 bytes long.
Data: < U U > 10 F5 55 93 F3 01 00 00 20 CF 55 93 F3 01 00 00
{83} normal block at 0x000001F39355DB20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x000001F393554710, 16 bytes long.
Data: < U > E0 BB 55 93 F3 01 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001F39355BBE0, 40 bytes long.
Data: < GU U > 10 47 55 93 F3 01 00 00 20 DB 55 93 F3 01 00 00
{60} normal block at 0x000001F393554030, 16 bytes long.
Data: < > 80 EA 8B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F393554760, 16 bytes long.
Data: <@ > 40 E9 8B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F3935543A0, 16 bytes long.
Data: < W > F8 57 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F3935542B0, 16 bytes long.
Data: < W > D8 57 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F393554170, 16 bytes long.
Data: <P > 50 04 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F393554580, 16 bytes long.
Data: <0 > 30 04 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001F393554670, 16 bytes long.
Data: < > E0 02 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001F3935545D0, 16 bytes long.
Data: < > 10 04 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001F393554120, 16 bytes long.
Data: <p > 70 04 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x000001F393554800, 16 bytes long.
Data: < > 18 C0 86 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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