Task 38581576
| Name | HIF2A_A41_A30_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6738_0 |
| Workunit | 31546095 |
| Created | 12 Dec 2025, 10:52:49 UTC |
| Sent | 12 Dec 2025, 10:53:05 UTC |
| Report deadline | 17 Dec 2025, 10:53:05 UTC |
| Received | 12 Dec 2025, 17:33:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 5 hours 31 min 49 sec |
| CPU time | 5 hours 31 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.16 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 4.12 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:24:09 (13100): wrapper (7.9.26016): starting
05:24:09 (13100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
05:24:10 (13100): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:24:10 (13100): 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 'M:\BOINC\slots\1\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 'M:\BOINC\slots\1\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
11:21:37 (13100): C:/Windows/system32/cmd.exe exited; CPU time 19939.718750
11:21:37 (13100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 399637111 bytes.
Dumping objects ->
{3835538} normal block at 0x00000137A6B84860, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835527} normal block at 0x00000137A8A61CE0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x00000137A8A610E0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835505} normal block at 0x00000137A8A60C60, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835494} normal block at 0x00000137A8A61E00, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835463} normal block at 0x00000137A6B84710, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x00000137A6B7D7B0, 8 bytes long.
Data: < §7 > 00 00 0B A7 37 01 00 00
{3833967} normal block at 0x00000137A6B7D030, 8 bytes long.
Data: <ð׶¦7 > F0 D7 B6 A6 37 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000137A6B71B80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000137A6B6F940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000137A6B85870, 16 bytes long.
Data: <8h¸¦7 > 38 68 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000137A6B862C0, 16 bytes long.
Data: < h¸¦7 > 10 68 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000137A6B7F4C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000137A6B85F00, 16 bytes long.
Data: <èg¸¦7 > E8 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000137A6B86220, 16 bytes long.
Data: <Àg¸¦7 > C0 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000137A6B86040, 16 bytes long.
Data: < g¸¦7 > 98 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000137A6B85D70, 16 bytes long.
Data: <pg¸¦7 > 70 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000137A6B84E10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000137A6B85780, 16 bytes long.
Data: < þ¶¦7 > 88 FE B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000137A6B7F2E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000137A6B85FF0, 16 bytes long.
Data: <`þ¶¦7 > 60 FE B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000137A6B86130, 16 bytes long.
Data: <8þ¶¦7 > 38 FE B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000137A6B85730, 16 bytes long.
Data: < þ¶¦7 > 10 FE B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000137A6B85820, 16 bytes long.
Data: <èý¶¦7 > E8 FD B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000137A6B856E0, 16 bytes long.
Data: <Àý¶¦7 > C0 FD B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000137A6B860E0, 16 bytes long.
Data: < ý¶¦7 > 98 FD B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000137A6B7F460, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000137A6B85690, 16 bytes long.
Data: <pý¶¦7 > 70 FD B6 A6 37 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000137A6B6FD70, 320 bytes long.
Data: < V¸¦7 `ô·¦7 > 90 56 B8 A6 37 01 00 00 60 F4 B7 A6 37 01 00 00
{279} normal block at 0x00000137A6B85FA0, 16 bytes long.
Data: <Pg¸¦7 > 50 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000137A6B85640, 16 bytes long.
Data: <(g¸¦7 > 28 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000137A6B7FB20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000137A6B855F0, 16 bytes long.
Data: < g¸¦7 > 00 67 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000137A6B7F9A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000137A6B855A0, 16 bytes long.
Data: <Hf¸¦7 > 48 66 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000137A6B86400, 16 bytes long.
Data: < f¸¦7 > 20 66 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000137A6B86270, 16 bytes long.
Data: <øe¸¦7 > F8 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000137A6B85A50, 16 bytes long.
Data: <Ðe¸¦7 > D0 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000137A6B85AA0, 16 bytes long.
Data: <¨e¸¦7 > A8 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000137A6B85EB0, 16 bytes long.
Data: < e¸¦7 > 80 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000137A6B85550, 16 bytes long.
Data: <PL¸¦7 > 50 4C B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000137A6B84C50, 40 bytes long.
Data: <PU¸¦7 G¸¦7 > 50 55 B8 A6 37 01 00 00 10 47 B8 A6 37 01 00 00
{265} normal block at 0x00000137A6B86090, 16 bytes long.
Data: <`e¸¦7 > 60 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000137A6B85F50, 16 bytes long.
Data: <8e¸¦7 > 38 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000137A6B7F700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000137A6B85BE0, 16 bytes long.
Data: < e¸¦7 > 10 65 B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000137A6B86510, 992 bytes long.
Data: <à[¸¦7 ÷·¦7 > E0 5B B8 A6 37 01 00 00 00 F7 B7 A6 37 01 00 00
{97} normal block at 0x00000137A6B7F940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000137A6B7D210, 16 bytes long.
Data: <0M¸¦7 > 30 4D B8 A6 37 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000137A6B84D30, 40 bytes long.
Data: < Ò·¦7 @ù·¦7 > 10 D2 B7 A6 37 01 00 00 40 F9 B7 A6 37 01 00 00
{74} normal block at 0x00000137A6B7D940, 16 bytes long.
Data: < êÑ®ö > 80 EA D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000137A6B7CFE0, 16 bytes long.
Data: <@éÑ®ö > 40 E9 D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000137A6B7D8F0, 16 bytes long.
Data: <øWήö > F8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000137A6B7CF90, 16 bytes long.
Data: <ØWήö > D8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000137A6B7D530, 16 bytes long.
Data: <P 먚 > 50 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000137A6B7DEE0, 16 bytes long.
Data: <0 먚 > 30 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000137A6B7DE90, 16 bytes long.
Data: <à ήö > E0 02 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000137A6B7DC60, 16 bytes long.
Data: < 먚 > 10 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000137A6B7D4E0, 16 bytes long.
Data: <p 먚 > 70 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000137A6B7D490, 16 bytes long.
Data: < ÀÌ®ö > 18 C0 CC AE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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