Task 38584225
| Name | JNK1_A34_A12_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND7836_1 |
| Workunit | 31545389 |
| Created | 16 Dec 2025, 16:14:22 UTC |
| Sent | 16 Dec 2025, 16:14:28 UTC |
| Report deadline | 21 Dec 2025, 16:14:28 UTC |
| Received | 17 Dec 2025, 17:40:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 481805 |
| Run time | 5 hours 12 min 2 sec |
| CPU time | 4 hours 27 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,693.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.07 MB |
| Peak swap size | 5.25 GB |
| Peak disk usage | 3.51 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:20:43 (5540): wrapper (7.9.26016): starting
11:20:43 (5540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
11:20:45 (5540): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:20:45 (5540): 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 'C:\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 'C:\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
16:31:29 (5540): C:/Windows/system32/cmd.exe exited; CPU time 16053.812500
16:31:29 (5540): 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: 208730781 bytes.
Dumping objects ->
{3835191} normal block at 0x00000249DA827330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x00000249DA8272C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x00000249DA827100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835158} normal block at 0x00000249DA826FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x00000249DA826F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835116} normal block at 0x00000249DC496280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x00000249DA81DA10, 8 bytes long.
Data: < ¾ÚI > 00 00 BE DA 49 02 00 00
{3833959} normal block at 0x00000249DA81D8D0, 8 bytes long.
Data: <pÙ ÚI > 70 D9 80 DA 49 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000249DA811E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000249DA80E580, 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 0x00000249DA827AB0, 16 bytes long.
Data: <è ‚ÚI > E8 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000249DA827BA0, 16 bytes long.
Data: <À ‚ÚI > C0 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000249DA821C40, 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 0x00000249DA8279C0, 16 bytes long.
Data: < ‚ÚI > 98 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000249DA827920, 16 bytes long.
Data: <p ‚ÚI > 70 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000249DA828550, 16 bytes long.
Data: <H ‚ÚI > 48 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000249DA827C90, 16 bytes long.
Data: < ‚ÚI > 20 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000249DA826E60, 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 0x00000249DA827A10, 16 bytes long.
Data: < ÚI > 98 15 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000249DA8212E0, 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 0x00000249DA827E70, 16 bytes long.
Data: <p ÚI > 70 15 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000249DA8282D0, 16 bytes long.
Data: <H ÚI > 48 15 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000249DA828500, 16 bytes long.
Data: < ÚI > 20 15 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000249DA827970, 16 bytes long.
Data: <ø ÚI > F8 14 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000249DA827E20, 16 bytes long.
Data: <Ð ÚI > D0 14 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000249DA827600, 16 bytes long.
Data: <¨ ÚI > A8 14 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000249DA821B80, 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 0x00000249DA827790, 16 bytes long.
Data: < ÚI > 80 14 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000249DA811480, 320 bytes long.
Data: < w‚ÚI ‚ÚI > 90 77 82 DA 49 02 00 00 80 1B 82 DA 49 02 00 00
{275} normal block at 0x00000249DA827A60, 16 bytes long.
Data: < ‚ÚI > 00 88 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000249DA827880, 16 bytes long.
Data: <؇‚ÚI > D8 87 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000249DA820EC0, 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 0x00000249DA827FB0, 16 bytes long.
Data: <°‡‚ÚI > B0 87 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000249DA821A60, 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 0x00000249DA827B50, 16 bytes long.
Data: <ø†‚ÚI > F8 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000249DA827740, 16 bytes long.
Data: <І‚ÚI > D0 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000249DA8281E0, 16 bytes long.
Data: <¨†‚ÚI > A8 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000249DA828280, 16 bytes long.
Data: < †‚ÚI > 80 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000249DA8284B0, 16 bytes long.
Data: <X†‚ÚI > 58 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000249DA828410, 16 bytes long.
Data: <0†‚ÚI > 30 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000249DA827C40, 16 bytes long.
Data: <Pr‚ÚI > 50 72 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000249DA827250, 40 bytes long.
Data: <@|‚ÚI bIÜI > 40 7C 82 DA 49 02 00 00 80 62 49 DC 49 02 00 00
{261} normal block at 0x00000249DA827B00, 16 bytes long.
Data: < †‚ÚI > 10 86 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000249DA828370, 16 bytes long.
Data: <è…‚ÚI > E8 85 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000249DA821760, 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 0x00000249DA8278D0, 16 bytes long.
Data: <À…‚ÚI > C0 85 82 DA 49 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000249DA8285C0, 992 bytes long.
Data: <Ðx‚ÚI ` ‚ÚI > D0 78 82 DA 49 02 00 00 60 17 82 DA 49 02 00 00
{93} normal block at 0x00000249DA821640, 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 0x00000249DA81D010, 16 bytes long.
Data: < ÚI > 80 12 81 DA 49 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000249DA811280, 40 bytes long.
Data: < Ð ÚI @ ‚ÚI > 10 D0 81 DA 49 02 00 00 40 16 82 DA 49 02 00 00
{70} normal block at 0x00000249DA81D420, 16 bytes long.
Data: < ê ‡ö > 80 EA 07 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000249DA81D510, 16 bytes long.
Data: <@é ‡ö > 40 E9 07 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000249DA81D5B0, 16 bytes long.
Data: <øW ‡ö > F8 57 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000249DA81DC90, 16 bytes long.
Data: <ØW ‡ö > D8 57 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000249DA81D920, 16 bytes long.
Data: <P ‡ö > 50 04 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000249DA81D0B0, 16 bytes long.
Data: <0 ‡ö > 30 04 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000249DA81DC40, 16 bytes long.
Data: <à ‡ö > E0 02 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000249DA81D380, 16 bytes long.
Data: < ‡ö > 10 04 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000249DA81D4C0, 16 bytes long.
Data: <p ‡ö > 70 04 04 87 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000249DA81D6A0, 16 bytes long.
Data: < À ‡ö > 18 C0 02 87 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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