Task 38583224
| Name | HIF2A_A20_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0243_0 |
| Workunit | 31547391 |
| Created | 13 Dec 2025, 22:47:54 UTC |
| Sent | 13 Dec 2025, 22:47:56 UTC |
| Report deadline | 18 Dec 2025, 22:47:56 UTC |
| Received | 14 Dec 2025, 1:57:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646354 |
| Run time | 3 hours 1 min 19 sec |
| CPU time | 3 hours 1 min 19 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 | 464.73 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:49:55 (10380): wrapper (7.9.26016): starting
06:49:55 (10380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
06:49:56 (10380): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:49:56 (10380): 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\12\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\12\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
09:56:34 (10380): C:/Windows/system32/cmd.exe exited; CPU time 10879.640625
09:56:34 (10380): 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: 222768387 bytes.
Dumping objects ->
{3835291} normal block at 0x00000293C3658FD0, 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 0x00000293C360CCF0, 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 0x00000293C15C4B20, 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 0x00000293C15C49D0, 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 0x00000293C15C4C70, 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 0x00000293C3659950, 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 0x00000293C15BE020, 8 bytes long.
Data: < > 00 00 BF C1 93 02 00 00
{3834053} normal block at 0x00000293C15BE4D0, 8 bytes long.
Data: < Z > 80 D6 5A C1 93 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000293C15B1600, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000293C15B25D0, 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 0x00000293C15C6C00, 16 bytes long.
Data: <xx\ > 78 78 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000293C15C64D0, 16 bytes long.
Data: <Px\ > 50 78 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000293C15C1D80, 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 0x00000293C15C6AC0, 16 bytes long.
Data: <(x\ > 28 78 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000293C15C6480, 16 bytes long.
Data: < x\ > 00 78 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000293C15C63E0, 16 bytes long.
Data: < w\ > D8 77 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000293C15C71A0, 16 bytes long.
Data: < w\ > B0 77 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000293C15C4CE0, 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 0x00000293C15C7330, 16 bytes long.
Data: <xb\ > 78 62 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000293C15C18A0, 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 0x00000293C15C68E0, 16 bytes long.
Data: <Pb\ > 50 62 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000293C15C7150, 16 bytes long.
Data: <(b\ > 28 62 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000293C15C6980, 16 bytes long.
Data: < b\ > 00 62 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000293C15C70B0, 16 bytes long.
Data: < a\ > D8 61 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000293C15C6CF0, 16 bytes long.
Data: < a\ > B0 61 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000293C15C7290, 16 bytes long.
Data: < a\ > 88 61 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000293C15C1AE0, 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 0x00000293C15C6520, 16 bytes long.
Data: <`a\ > 60 61 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000293C15C6160, 320 bytes long.
Data: < e\ \ > 20 65 5C C1 93 02 00 00 E0 1A 5C C1 93 02 00 00
{275} normal block at 0x00000293C15C67A0, 16 bytes long.
Data: < w\ > 90 77 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000293C15C65C0, 16 bytes long.
Data: <hw\ > 68 77 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000293C15C2260, 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 0x00000293C15C71F0, 16 bytes long.
Data: <@w\ > 40 77 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000293C15C22C0, 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 0x00000293C15C6BB0, 16 bytes long.
Data: < v\ > 88 76 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000293C15C6A70, 16 bytes long.
Data: <`v\ > 60 76 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000293C15C6A20, 16 bytes long.
Data: <8v\ > 38 76 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000293C15C7100, 16 bytes long.
Data: < v\ > 10 76 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000293C15C69D0, 16 bytes long.
Data: < u\ > E8 75 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000293C15C6CA0, 16 bytes long.
Data: < u\ > C0 75 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000293C15C6F70, 16 bytes long.
Data: < J\ > B0 4A 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000293C15C4AB0, 40 bytes long.
Data: <po\ P e > 70 6F 5C C1 93 02 00 00 50 99 65 C3 93 02 00 00
{261} normal block at 0x00000293C15C6890, 16 bytes long.
Data: < u\ > A0 75 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000293C15C6E80, 16 bytes long.
Data: <xu\ > 78 75 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000293C15C1D20, 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 0x00000293C15C6660, 16 bytes long.
Data: <Pu\ > 50 75 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000293C15C7550, 992 bytes long.
Data: <`f\ \ > 60 66 5C C1 93 02 00 00 20 1D 5C C1 93 02 00 00
{93} normal block at 0x00000293C15C1CC0, 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 0x00000293C15BDDA0, 16 bytes long.
Data: <0N\ > 30 4E 5C C1 93 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000293C15C4E30, 40 bytes long.
Data: < [ \ > A0 DD 5B C1 93 02 00 00 C0 1C 5C C1 93 02 00 00
{68} normal block at 0x00000293C15BDF80, 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 0x00000293C15BDC10, 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 0x00000293C15BDD50, 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 0x00000293C15BE9D0, 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 0x00000293C15BE1B0, 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 0x00000293C15BE930, 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 0x00000293C15BE480, 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 0x00000293C15BE980, 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 0x00000293C15BDD00, 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 0x00000293C15BEB60, 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>
]]>
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