Task 38584407
| Name | JNK1_A20_A05_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND0927_0 |
| Workunit | 31547974 |
| Created | 17 Dec 2025, 16:12:12 UTC |
| Sent | 17 Dec 2025, 16:12:18 UTC |
| Report deadline | 22 Dec 2025, 16:12:18 UTC |
| Received | 18 Dec 2025, 4:41:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 614877 |
| Run time | 5 hours 19 min 30 sec |
| CPU time | 5 hours 13 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,722.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 684.20 MB |
| Peak swap size | 3.85 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:21:45 (18656): wrapper (7.9.26016): starting
00:21:45 (18656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
00:21:48 (18656): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:21:48 (18656): 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:\ProgramData\BOINC\slots\3\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:\ProgramData\BOINC\slots\3\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
05:39:49 (18656): C:/Windows/system32/cmd.exe exited; CPU time 18802.625000
05:39:49 (18656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 299829825 bytes.
Dumping objects ->
{3835348} normal block at 0x00000232878D7D60, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835337} normal block at 0x0000023285C64860, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835326} normal block at 0x0000023285C64F60, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835315} normal block at 0x0000023285C64DA0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x0000023285C64E80, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835273} normal block at 0x00000232878E7D50, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x00000232878FBE10, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835258} normal block at 0x0000023285C5D100, 8 bytes long.
Data: < †2 > 00 00 0C 86 32 02 00 00
{3834596} normal block at 0x00000232878FCA90, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000023285C5DAB0, 8 bytes long.
Data: <ÐÕÄ…2 > D0 D5 C4 85 32 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023285C51140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023285C52170, 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 0x0000023285C65600, 16 bytes long.
Data: <XgÆ…2 > 58 67 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023285C65830, 16 bytes long.
Data: <0gÆ…2 > 30 67 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023285C611E0, 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 0x0000023285C65790, 16 bytes long.
Data: < gÆ…2 > 08 67 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023285C65E20, 16 bytes long.
Data: <àfÆ…2 > E0 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023285C658D0, 16 bytes long.
Data: <¸fÆ…2 > B8 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023285C66370, 16 bytes long.
Data: < fÆ…2 > 90 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023285C64C50, 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 0x0000023285C65FB0, 16 bytes long.
Data: < Å…2 > 08 06 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023285C60F40, 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 0x0000023285C66050, 16 bytes long.
Data: <à Å…2 > E0 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023285C66140, 16 bytes long.
Data: <¸ Å…2 > B8 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023285C659C0, 16 bytes long.
Data: < Å…2 > 90 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023285C662D0, 16 bytes long.
Data: <h Å…2 > 68 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023285C663C0, 16 bytes long.
Data: <@ Å…2 > 40 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023285C65470, 16 bytes long.
Data: < Å…2 > 18 05 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023285C60E20, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x0000023285C65D30, 16 bytes long.
Data: <ð Å…2 > F0 04 C5 85 32 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023285C504F0, 320 bytes long.
Data: <0]Æ…2 Æ…2 > 30 5D C6 85 32 02 00 00 20 0E C6 85 32 02 00 00
{275} normal block at 0x0000023285C66000, 16 bytes long.
Data: <pfÆ…2 > 70 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023285C65510, 16 bytes long.
Data: <HfÆ…2 > 48 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023285C61360, 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 0x0000023285C65A60, 16 bytes long.
Data: < fÆ…2 > 20 66 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023285C61180, 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 0x0000023285C655B0, 16 bytes long.
Data: <heÆ…2 > 68 65 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023285C656F0, 16 bytes long.
Data: <@eÆ…2 > 40 65 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023285C65880, 16 bytes long.
Data: < eÆ…2 > 18 65 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023285C66280, 16 bytes long.
Data: <ðdÆ…2 > F0 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023285C657E0, 16 bytes long.
Data: <ÈdÆ…2 > C8 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023285C65C90, 16 bytes long.
Data: < dÆ…2 > A0 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023285C661E0, 16 bytes long.
Data: <@IÆ…2 > 40 49 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023285C64940, 40 bytes long.
Data: <àaÆ…2 P}Ž‡2 > E0 61 C6 85 32 02 00 00 50 7D 8E 87 32 02 00 00
{261} normal block at 0x0000023285C66230, 16 bytes long.
Data: < dÆ…2 > 80 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023285C66320, 16 bytes long.
Data: <XdÆ…2 > 58 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023285C61240, 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 0x0000023285C65EC0, 16 bytes long.
Data: <0dÆ…2 > 30 64 C6 85 32 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023285C66430, 992 bytes long.
Data: <À^Æ…2 @ Æ…2 > C0 5E C6 85 32 02 00 00 40 12 C6 85 32 02 00 00
{93} normal block at 0x0000023285C60D60, 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 0x0000023285C5DF10, 16 bytes long.
Data: < ìÄ…2 > A0 EC C4 85 32 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000023285C4ECA0, 40 bytes long.
Data: < ßÅ…2 ` Æ…2 > 10 DF C5 85 32 02 00 00 60 0D C6 85 32 02 00 00
{70} normal block at 0x0000023285C5D1F0, 16 bytes long.
Data: < ê ƒö > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023285C5D560, 16 bytes long.
Data: <@é ƒö > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023285C5D4C0, 16 bytes long.
Data: <øW ƒö > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023285C5D420, 16 bytes long.
Data: <ØW ƒö > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023285C5D060, 16 bytes long.
Data: <P ƒö > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023285C5D9C0, 16 bytes long.
Data: <0 ƒö > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023285C5D7E0, 16 bytes long.
Data: <à ƒö > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023285C5D510, 16 bytes long.
Data: < ƒö > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023285C5D1A0, 16 bytes long.
Data: <p ƒö > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023285C5DA60, 16 bytes long.
Data: < À ƒö > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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