Task 38598850
| Name | p38_A27_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND9587_1 |
| Workunit | 31553887 |
| Created | 8 Apr 2026, 12:50:36 UTC |
| Sent | 8 Apr 2026, 12:50:45 UTC |
| Report deadline | 13 Apr 2026, 12:50:45 UTC |
| Received | 8 Apr 2026, 17:42:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649655 |
| Run time | 4 hours 52 min 2 sec |
| CPU time | 4 hours 54 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,302.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.05 MB |
| Peak swap size | 9.92 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:51:56 (15476): wrapper (7.9.26016): starting
07:51:56 (15476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
07:51:57 (15476): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:51:57 (15476): 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\25\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\25\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
12:41:47 (15476): C:/Windows/system32/cmd.exe exited; CPU time 17651.171875
12:41:47 (15476): 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: 271935203 bytes.
Dumping objects ->
{3835506} normal block at 0x000001FB3C8C6730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x000001FB3C8C6570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000001FB3C8C6650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835473} normal block at 0x000001FB3C8C65E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835462} normal block at 0x000001FB3C8C62D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835431} normal block at 0x000001FB3E604EB0, 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) : {3835418} normal block at 0x000001FB3C8BD530, 8 bytes long.
Data: < ‰<û > 00 00 89 3C FB 01 00 00
{3833951} normal block at 0x000001FB3C8BD7B0, 8 bytes long.
Data: <Àê <û > C0 EA 99 3C FB 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FB3C8B06B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FB3C8B2170, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001FB3C8C4C50, 16 bytes long.
Data: <È_Œ<û > C8 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FB3C8C4D40, 16 bytes long.
Data: < _Œ<û > A0 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FB3C8C0600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001FB3C8C51F0, 16 bytes long.
Data: <x_Œ<û > 78 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FB3C8C4CA0, 16 bytes long.
Data: <P_Œ<û > 50 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FB3C8C48E0, 16 bytes long.
Data: <(_Œ<û > 28 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FB3C8C55B0, 16 bytes long.
Data: < _Œ<û > 00 5F 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FB3C8C6340, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001FB3C8C4F20, 16 bytes long.
Data: < Ê<û > 98 C3 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FB3C8C1140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001FB3C8C51A0, 16 bytes long.
Data: <pÊ<û > 70 C3 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FB3C8C4B60, 16 bytes long.
Data: <HÊ<û > 48 C3 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FB3C8C5420, 16 bytes long.
Data: < Ê<û > 20 C3 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FB3C8C57E0, 16 bytes long.
Data: <øŠ<û > F8 C2 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FB3C8C4980, 16 bytes long.
Data: <Њ<û > D0 C2 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FB3C8C4ED0, 16 bytes long.
Data: <¨ÂŠ<û > A8 C2 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FB3C8C1380, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001FB3C8C5100, 16 bytes long.
Data: < Š<û > 80 C2 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FB3C8AC280, 320 bytes long.
Data: < QŒ<û Œ<û > 00 51 8C 3C FB 01 00 00 80 13 8C 3C FB 01 00 00
{271} normal block at 0x000001FB3C8C5060, 16 bytes long.
Data: <à^Œ<û > E0 5E 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FB3C8C5650, 16 bytes long.
Data: <¸^Œ<û > B8 5E 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FB3C8C0720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001FB3C8C50B0, 16 bytes long.
Data: < ^Œ<û > 90 5E 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FB3C8C1080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001FB3C8C5010, 16 bytes long.
Data: <Ø]Œ<û > D8 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FB3C8C5510, 16 bytes long.
Data: <°]Œ<û > B0 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FB3C8C52E0, 16 bytes long.
Data: < ]Œ<û > 88 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FB3C8C4F70, 16 bytes long.
Data: <`]Œ<û > 60 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FB3C8C4E80, 16 bytes long.
Data: <8]Œ<û > 38 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FB3C8C4B10, 16 bytes long.
Data: < ]Œ<û > 10 5D 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FB3C8C5150, 16 bytes long.
Data: <`áŠ<û > 60 E1 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FB3C8AE160, 40 bytes long.
Data: <PQŒ<û °N`>û > 50 51 8C 3C FB 01 00 00 B0 4E 60 3E FB 01 00 00
{257} normal block at 0x000001FB3C8C5240, 16 bytes long.
Data: <ð\Œ<û > F0 5C 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FB3C8C4AC0, 16 bytes long.
Data: <È\Œ<û > C8 5C 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FB3C8C0C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001FB3C8C5830, 16 bytes long.
Data: < \Œ<û > A0 5C 8C 3C FB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FB3C8C5CA0, 992 bytes long.
Data: <0XŒ<û ` Œ<û > 30 58 8C 3C FB 01 00 00 60 0C 8C 3C FB 01 00 00
{89} normal block at 0x000001FB3C8C0B40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001FB3C8BDDF0, 16 bytes long.
Data: <pÚŠ<û > 70 DA 8A 3C FB 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001FB3C8ADA70, 40 bytes long.
Data: <ðÝ‹<û @ Œ<û > F0 DD 8B 3C FB 01 00 00 40 0B 8C 3C FB 01 00 00
{66} normal block at 0x000001FB3C8BCFE0, 16 bytes long.
Data: < ê& ö > 80 EA 26 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FB3C8BDA80, 16 bytes long.
Data: <@é& ö > 40 E9 26 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FB3C8BD170, 16 bytes long.
Data: <øW# ö > F8 57 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FB3C8BD6C0, 16 bytes long.
Data: <ØW# ö > D8 57 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FB3C8BD670, 16 bytes long.
Data: <P # ö > 50 04 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FB3C8BD030, 16 bytes long.
Data: <0 # ö > 30 04 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FB3C8BD760, 16 bytes long.
Data: <à # ö > E0 02 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FB3C8BDD50, 16 bytes long.
Data: < # ö > 10 04 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FB3C8BD120, 16 bytes long.
Data: <p # ö > 70 04 23 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FB3C8BDA30, 16 bytes long.
Data: < À! ö > 18 C0 21 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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