Task 38639861
| Name | shp2_A12_A02_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND2498_0 |
| Workunit | 31587344 |
| Created | 1 May 2026, 2:39:27 UTC |
| Sent | 1 May 2026, 2:39:32 UTC |
| Report deadline | 6 May 2026, 2:39:32 UTC |
| Received | 2 May 2026, 0:31:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651977 |
| Run time | 6 hours 17 min 44 sec |
| CPU time | 5 hours 25 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 914.46 MB |
| Peak swap size | 13.49 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:42:15 (37332): wrapper (7.9.26016): starting
19:42:15 (37332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
19:42:17 (37332): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:42:17 (37332): 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:\BOINC\004\slots\0\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:\BOINC\004\slots\0\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
02:31:08 (37332): C:/Windows/system32/cmd.exe exited; CPU time 19515.250000
02:31:08 (37332): 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: 663613873 bytes.
Dumping objects ->
{3835245} normal block at 0x0000024A22C66070, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x0000024A24985C00, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x0000024A24985D20, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x0000024A24985660, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x0000024A24984DC0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x0000024A22C65F90, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x0000024A22CADB00, 140 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) : {3835156} normal block at 0x0000024A22C5D630, 8 bytes long.
Data: < ½"J > 00 00 BD 22 4A 02 00 00
{3834543} normal block at 0x0000024A22CAE800, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x0000024A22C5D5E0, 8 bytes long.
Data: <01 $J > 30 31 99 24 4A 02 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000024A22C50B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024A22C51EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x0000024A22C654F0, 16 bytes long.
Data: < \Æ"J > 88 5C C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024A22C64EB0, 16 bytes long.
Data: <`\Æ"J > 60 5C C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024A22C609E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x0000024A22C648C0, 16 bytes long.
Data: <8\Æ"J > 38 5C C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024A22C64690, 16 bytes long.
Data: < \Æ"J > 10 5C C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024A22C64730, 16 bytes long.
Data: <è[Æ"J > E8 5B C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024A22C64E60, 16 bytes long.
Data: <À[Æ"J > C0 5B C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024A22C662A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x0000024A22C645F0, 16 bytes long.
Data: <8 Å"J > 38 05 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024A22C60440, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x0000024A22C65360, 16 bytes long.
Data: < Å"J > 10 05 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024A22C65450, 16 bytes long.
Data: <è Å"J > E8 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024A22C64FA0, 16 bytes long.
Data: <À Å"J > C0 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024A22C65130, 16 bytes long.
Data: < Å"J > 98 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024A22C64870, 16 bytes long.
Data: <p Å"J > 70 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024A22C64E10, 16 bytes long.
Data: <H Å"J > 48 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024A22C60EC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x0000024A22C64BE0, 16 bytes long.
Data: < Å"J > 20 04 C5 22 4A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024A22C50420, 320 bytes long.
Data: <àKÆ"J À Æ"J > E0 4B C6 22 4A 02 00 00 C0 0E C6 22 4A 02 00 00
{266} normal block at 0x0000024A22C64640, 16 bytes long.
Data: < [Æ"J > A0 5B C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024A22C64960, 16 bytes long.
Data: <x[Æ"J > 78 5B C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024A22C60CE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x0000024A22C654A0, 16 bytes long.
Data: <P[Æ"J > 50 5B C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024A22C60740, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x0000024A22C65180, 16 bytes long.
Data: < ZÆ"J > 98 5A C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024A22C64820, 16 bytes long.
Data: <pZÆ"J > 70 5A C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024A22C64A00, 16 bytes long.
Data: <HZÆ"J > 48 5A C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024A22C64DC0, 16 bytes long.
Data: < ZÆ"J > 20 5A C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024A22C64AF0, 16 bytes long.
Data: <øYÆ"J > F8 59 C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024A22C647D0, 16 bytes long.
Data: <ÐYÆ"J > D0 59 C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024A22C64AA0, 16 bytes long.
Data: <@ìÄ"J > 40 EC C4 22 4A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000024A22C4EC40, 40 bytes long.
Data: < JÆ"J _Æ"J > A0 4A C6 22 4A 02 00 00 90 5F C6 22 4A 02 00 00
{252} normal block at 0x0000024A22C64FF0, 16 bytes long.
Data: <°YÆ"J > B0 59 C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000024A22C65090, 16 bytes long.
Data: < YÆ"J > 88 59 C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000024A22C60F20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x0000024A22C646E0, 16 bytes long.
Data: <`YÆ"J > 60 59 C6 22 4A 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x0000024A22C65960, 992 bytes long.
Data: <àFÆ"J Æ"J > E0 46 C6 22 4A 02 00 00 20 0F C6 22 4A 02 00 00
{84} normal block at 0x0000024A22C60560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x0000024A22C5D590, 16 bytes long.
Data: < ÄÄ"J > 00 C4 C4 22 4A 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000024A22C4C400, 40 bytes long.
Data: < ÕÅ"J ` Æ"J > 90 D5 C5 22 4A 02 00 00 60 05 C6 22 4A 02 00 00
{61} normal block at 0x0000024A22C5D1D0, 16 bytes long.
Data: < êŒ+ö > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024A22C5D950, 16 bytes long.
Data: <@éŒ+ö > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024A22C5CE10, 16 bytes long.
Data: <øW‰+ö > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024A22C5CD70, 16 bytes long.
Data: <ØW‰+ö > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024A22C5D3B0, 16 bytes long.
Data: <P ‰+ö > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000024A22C5CC80, 16 bytes long.
Data: <0 ‰+ö > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000024A22C5D360, 16 bytes long.
Data: <à ‰+ö > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000024A22C5CF00, 16 bytes long.
Data: < ‰+ö > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000024A22C5CC30, 16 bytes long.
Data: <p ‰+ö > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000024A22C5D900, 16 bytes long.
Data: < À‡+ö > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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