Task 38582873
| Name | PFKFB3_A12_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5908_0 |
| Workunit | 31547107 |
| Created | 13 Dec 2025, 13:45:53 UTC |
| Sent | 13 Dec 2025, 13:45:58 UTC |
| Report deadline | 18 Dec 2025, 13:45:58 UTC |
| Received | 13 Dec 2025, 22:47:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646354 |
| Run time | 7 hours 20 min 52 sec |
| CPU time | 7 hours 20 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.00 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.66 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:18:35 (25292): wrapper (7.9.26016): starting
23:18:35 (25292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35_equil.pdb
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35_mdlambda.pdb
QB_A12_A35_min.pdb
QB_A12_A35_npt.pdb
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
QB_A12_A35_therm.pdb
run.bat
run.sh
23:18:37 (25292): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:18:37 (25292): 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 'D:\AAAruanjian\boinc.shuju\slots\7\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 'D:\AAAruanjian\boinc.shuju\slots\7\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
06:45:59 (25292): C:/Windows/system32/cmd.exe exited; CPU time 26452.375000
06:45:59 (25292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 505948879 bytes.
Dumping objects ->
{3835291} normal block at 0x00000272A9165BC0, 64 bytes long.
Data: <PATH=D:\AAAruanj> 50 41 54 48 3D 44 3A 5C 41 41 41 72 75 61 6E 6A
{3835280} normal block at 0x00000272A7126250, 48 bytes long.
Data: <HOME=D:\AAAruanj> 48 4F 4D 45 3D 44 3A 5C 41 41 41 72 75 61 6E 6A
{3835269} normal block at 0x00000272A7126090, 48 bytes long.
Data: <TMP=D:\AAAruanji> 54 4D 50 3D 44 3A 5C 41 41 41 72 75 61 6E 6A 69
{3835258} normal block at 0x00000272A7125D80, 48 bytes long.
Data: <TEMP=D:\AAAruanj> 54 45 4D 50 3D 44 3A 5C 41 41 41 72 75 61 6E 6A
{3835247} normal block at 0x00000272A7125FB0, 48 bytes long.
Data: <TMPDIR=D:\AAArua> 54 4D 50 44 49 52 3D 44 3A 5C 41 41 41 72 75 61
{3835216} normal block at 0x00000272A9164FC0, 64 bytes long.
Data: <PATH=D:\AAAruanj> 50 41 54 48 3D 44 3A 5C 41 41 41 72 75 61 6E 6A
..\api\boinc_api.cpp(309) : {3835203} normal block at 0x00000272A711E660, 8 bytes long.
Data: < ` r > 00 00 60 A7 72 02 00 00
{3834053} normal block at 0x00000272A711EBB0, 8 bytes long.
Data: < r > 80 D6 10 A7 72 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000272A71122A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000272A7112FC0, 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 0x00000272A7127060, 16 bytes long.
Data: < x r > 08 78 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000272A7126660, 16 bytes long.
Data: < w r > E0 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000272A7122330, 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 0x00000272A7126610, 16 bytes long.
Data: < w r > B8 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000272A7126750, 16 bytes long.
Data: < w r > 90 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000272A7126FC0, 16 bytes long.
Data: <hw r > 68 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000272A7127010, 16 bytes long.
Data: <@w r > 40 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000272A71263A0, 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 0x00000272A71268E0, 16 bytes long.
Data: < r > E8 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000272A7122750, 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 0x00000272A7127100, 16 bytes long.
Data: < r > C0 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000272A7126D90, 16 bytes long.
Data: < r > 98 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000272A7126A20, 16 bytes long.
Data: <p r > 70 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000272A7126F70, 16 bytes long.
Data: <H r > 48 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000272A7126C50, 16 bytes long.
Data: < r > 20 14 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000272A7127420, 16 bytes long.
Data: < r > F8 13 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000272A71226F0, 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 0x00000272A7126F20, 16 bytes long.
Data: < r > D0 13 11 A7 72 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000272A71113D0, 320 bytes long.
Data: < o r & r > 20 6F 12 A7 72 02 00 00 F0 26 12 A7 72 02 00 00
{275} normal block at 0x00000272A71271F0, 16 bytes long.
Data: < w r > 20 77 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000272A71265C0, 16 bytes long.
Data: < v r > F8 76 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000272A7122210, 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 0x00000272A71267F0, 16 bytes long.
Data: < v r > D0 76 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000272A7122570, 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 0x00000272A7126D40, 16 bytes long.
Data: < v r > 18 76 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000272A71273D0, 16 bytes long.
Data: < u r > F0 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000272A7126ED0, 16 bytes long.
Data: < u r > C8 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000272A7127380, 16 bytes long.
Data: < u r > A0 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000272A7126CF0, 16 bytes long.
Data: <xu r > 78 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000272A7126700, 16 bytes long.
Data: <Pu r > 50 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000272A7126E80, 16 bytes long.
Data: < ^ r > D0 5E 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000272A7125ED0, 40 bytes long.
Data: < n r O r > 80 6E 12 A7 72 02 00 00 C0 4F 16 A9 72 02 00 00
{261} normal block at 0x00000272A71269D0, 16 bytes long.
Data: <0u r > 30 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000272A7126890, 16 bytes long.
Data: < u r > 08 75 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000272A7122690, 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 0x00000272A71270B0, 16 bytes long.
Data: < t r > E0 74 12 A7 72 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000272A71274E0, 992 bytes long.
Data: < p r & r > B0 70 12 A7 72 02 00 00 90 26 12 A7 72 02 00 00
{93} normal block at 0x00000272A7121F70, 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 0x00000272A711E8E0, 16 bytes long.
Data: < r > B0 DB 10 A7 72 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000272A710DBB0, 40 bytes long.
Data: < r p r > E0 E8 11 A7 72 02 00 00 70 1F 12 A7 72 02 00 00
{68} normal block at 0x00000272A711E160, 16 bytes long.
Data: < 3 > 80 EA 33 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000272A711E2F0, 16 bytes long.
Data: <@ 3 > 40 E9 33 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000272A711EA20, 16 bytes long.
Data: < W0 > F8 57 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000272A711E070, 16 bytes long.
Data: < W0 > D8 57 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000272A711E2A0, 16 bytes long.
Data: <P 0 > 50 04 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000272A711E5C0, 16 bytes long.
Data: <0 0 > 30 04 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000272A711E480, 16 bytes long.
Data: < 0 > E0 02 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000272A711EED0, 16 bytes long.
Data: < 0 > 10 04 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000272A711E7A0, 16 bytes long.
Data: <p 0 > 70 04 30 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000272A711E430, 16 bytes long.
Data: < . > 18 C0 2E DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra