Task 38583163
| Name | PFKFB3_A25_A41_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5143_0 |
| Workunit | 31547344 |
| Created | 13 Dec 2025, 21:17:04 UTC |
| Sent | 13 Dec 2025, 21:17:07 UTC |
| Report deadline | 18 Dec 2025, 21:17:07 UTC |
| Received | 14 Dec 2025, 14:06:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609638 |
| Run time | 9 hours 53 min 5 sec |
| CPU time | 9 hours 36 min 38 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 | 741.83 MB |
| Peak swap size | 2.30 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:45:04 (23212): wrapper (7.9.26016): starting
11:45:04 (23212): 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
11:45:08 (23212): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:45:08 (23212): 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
22:02:48 (23212): C:/Windows/system32/cmd.exe exited; CPU time 34598.171875
22:02:48 (23212): 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: 572677049 bytes.
Dumping objects ->
{3835195} normal block at 0x000001CE2A6F5BA0, 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 0x000001CE2A6F5B30, 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 0x000001CE2A6F6690, 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 0x000001CE2A6F60E0, 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 0x000001CE2A6F69A0, 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 0x000001CE2C24C3D0, 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 0x000001CE2A6D2DC0, 8 bytes long.
Data: < * > 00 00 99 2A CE 01 00 00
{3833944} normal block at 0x000001CE2A6D33B0, 8 bytes long.
Data: < * > 00 EA 98 2A CE 01 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001CE2A6D1000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CE2A6D1F40, 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 0x000001CE2A6D3040, 16 bytes long.
Data: <X)m* > 58 29 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CE2A6CF2E0, 16 bytes long.
Data: <0)m* > 30 29 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CE2A6CDE20, 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 0x000001CE2A6C4440, 16 bytes long.
Data: < )m* > 08 29 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CE2A6C4170, 16 bytes long.
Data: < (m* > E0 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CE2A6C3F40, 16 bytes long.
Data: < (m* > B8 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CE2A6C43F0, 16 bytes long.
Data: < (m* > 90 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CE2A6CBB70, 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 0x000001CE2A6C4D50, 16 bytes long.
Data: < m* > D8 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CE2A6CD040, 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 0x000001CE2A6C40D0, 16 bytes long.
Data: < m* > B0 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CE2A6C4D00, 16 bytes long.
Data: < m* > 88 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE2A6C4120, 16 bytes long.
Data: <` m* > 60 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CE2A6C43A0, 16 bytes long.
Data: <8 m* > 38 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CE2A6C4C60, 16 bytes long.
Data: < m* > 10 1E 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CE2A6C4760, 16 bytes long.
Data: < m* > E8 1D 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CE2A6CDBE0, 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 0x000001CE2A6C4CB0, 16 bytes long.
Data: < m* > C0 1D 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CE2A6D1DC0, 320 bytes long.
Data: < Ll* l* > B0 4C 6C 2A CE 01 00 00 E0 DB 6C 2A CE 01 00 00
{265} normal block at 0x000001CE2A6C48F0, 16 bytes long.
Data: <p(m* > 70 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CE2A6C44E0, 16 bytes long.
Data: <H(m* > 48 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CE2A6CDDC0, 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 0x000001CE2A6C4210, 16 bytes long.
Data: < (m* > 20 28 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CE2A6CD760, 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 0x000001CE2A6C4AD0, 16 bytes long.
Data: <h'm* > 68 27 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CE2A6C3EA0, 16 bytes long.
Data: <@'m* > 40 27 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CE2A6C4490, 16 bytes long.
Data: < 'm* > 18 27 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CE2A6C4350, 16 bytes long.
Data: < &m* > F0 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CE2A6CF150, 16 bytes long.
Data: < &m* > C8 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001CE2A6CF100, 16 bytes long.
Data: < &m* > A0 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CE2A6CF3D0, 16 bytes long.
Data: < l* > B0 B9 6C 2A CE 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001CE2A6CB9B0, 40 bytes long.
Data: < l* $, > D0 F3 6C 2A CE 01 00 00 D0 C3 24 2C CE 01 00 00
{251} normal block at 0x000001CE2A6CF240, 16 bytes long.
Data: < &m* > 80 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001CE2A6CF010, 16 bytes long.
Data: <X&m* > 58 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001CE2A6CD6A0, 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 0x000001CE2A6CF4C0, 16 bytes long.
Data: <0&m* > 30 26 6D 2A CE 01 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x000001CE2A6D2630, 992 bytes long.
Data: < l* l* > C0 F4 6C 2A CE 01 00 00 A0 D6 6C 2A CE 01 00 00
{83} normal block at 0x000001CE2A6CCF80, 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 0x000001CE2A6C48A0, 16 bytes long.
Data: <0 l* > 30 BD 6C 2A CE 01 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001CE2A6CBD30, 40 bytes long.
Data: < Hl* l* > A0 48 6C 2A CE 01 00 00 80 CF 6C 2A CE 01 00 00
{60} normal block at 0x000001CE2A6C4BC0, 16 bytes long.
Data: < > 80 EA 8B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CE2A6C4260, 16 bytes long.
Data: <@ > 40 E9 8B BE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CE2A6C4710, 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 0x000001CE2A6C4C10, 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 0x000001CE2A6C4B20, 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 0x000001CE2A6C3EF0, 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 0x000001CE2A6C4080, 16 bytes long.
Data: < > E0 02 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001CE2A6C45D0, 16 bytes long.
Data: < > 10 04 88 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001CE2A6C4B70, 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 0x000001CE2A6C3E50, 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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