Task 38605228
| Name | tnks2_A07_A03_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND9619_1 |
| Workunit | 31559072 |
| Created | 13 Apr 2026, 12:05:39 UTC |
| Sent | 13 Apr 2026, 12:05:40 UTC |
| Report deadline | 18 Apr 2026, 12:05:40 UTC |
| Received | 14 Apr 2026, 1:19:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 2 hours 50 min 3 sec |
| CPU time | 2 hours 50 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 583.82 MB |
| Peak swap size | 9.68 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:32:44 (16792): wrapper (7.9.26016): starting
00:32:44 (16792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
00:32:45 (16792): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:32:45 (16792): 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\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:\ProgramData\BOINC\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
03:19:15 (16792): C:/Windows/system32/cmd.exe exited; CPU time 10203.703125
03:19:15 (16792): 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: 155492537 bytes.
Dumping objects ->
{3835531} normal block at 0x000002BFDC847F90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000002BFDC848540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835509} normal block at 0x000002BFDC847BA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835498} normal block at 0x000002BFDC848070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x000002BFDAB005F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835456} normal block at 0x000002BFDC857560, 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) : {3835443} normal block at 0x000002BFDAAFDBE0, 8 bytes long.
Data: < úÚ¿ > 00 00 FA DA BF 02 00 00
{3833967} normal block at 0x000002BFDAAFD500, 8 bytes long.
Data: < خڿ > 00 D8 AE DA BF 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002BFDAAF1390, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002BFDAAF2840, 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 0x000002BFDAB05700, 16 bytes long.
Data: <hg°Ú¿ > 68 67 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002BFDAB05660, 16 bytes long.
Data: <@g°Ú¿ > 40 67 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002BFDAB01430, 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 0x000002BFDAB059D0, 16 bytes long.
Data: < g°Ú¿ > 18 67 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002BFDAB05930, 16 bytes long.
Data: <ðf°Ú¿ > F0 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BFDAB05AC0, 16 bytes long.
Data: <Èf°Ú¿ > C8 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BFDAB057F0, 16 bytes long.
Data: < f°Ú¿ > A0 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002BFDAB00740, 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 0x000002BFDAB061A0, 16 bytes long.
Data: <(ÿ®Ú¿ > 28 FF AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BFDAB014F0, 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 0x000002BFDAB05570, 16 bytes long.
Data: < ÿ®Ú¿ > 00 FF AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002BFDAB057A0, 16 bytes long.
Data: <Øþ®Ú¿ > D8 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BFDAB06150, 16 bytes long.
Data: <°þ®Ú¿ > B0 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BFDAB060B0, 16 bytes long.
Data: < þ®Ú¿ > 88 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BFDAB05C00, 16 bytes long.
Data: <`þ®Ú¿ > 60 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BFDAB06010, 16 bytes long.
Data: <8þ®Ú¿ > 38 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BFDAB01790, 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 0x000002BFDAB05BB0, 16 bytes long.
Data: < þ®Ú¿ > 10 FE AE DA BF 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BFDAAEFE10, 320 bytes long.
Data: <°[°Ú¿ °Ú¿ > B0 5B B0 DA BF 02 00 00 90 17 B0 DA BF 02 00 00
{279} normal block at 0x000002BFDAB05E80, 16 bytes long.
Data: < f°Ú¿ > 80 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BFDAB05890, 16 bytes long.
Data: <Xf°Ú¿ > 58 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BFDAB01070, 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 0x000002BFDAB05FC0, 16 bytes long.
Data: <0f°Ú¿ > 30 66 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002BFDAB01190, 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 0x000002BFDAB06060, 16 bytes long.
Data: <xe°Ú¿ > 78 65 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BFDAB05DE0, 16 bytes long.
Data: <Pe°Ú¿ > 50 65 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002BFDAB05E30, 16 bytes long.
Data: <(e°Ú¿ > 28 65 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BFDAB055C0, 16 bytes long.
Data: < e°Ú¿ > 00 65 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002BFDAB05D40, 16 bytes long.
Data: <Ød°Ú¿ > D8 64 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BFDAB05B60, 16 bytes long.
Data: <°d°Ú¿ > B0 64 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BFDAB054D0, 16 bytes long.
Data: <0 °Ú¿ > 30 04 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BFDAB00430, 40 bytes long.
Data: <ÐT°Ú¿ `u…Ü¿ > D0 54 B0 DA BF 02 00 00 60 75 85 DC BF 02 00 00
{265} normal block at 0x000002BFDAB05CA0, 16 bytes long.
Data: < d°Ú¿ > 90 64 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002BFDAB06290, 16 bytes long.
Data: <hd°Ú¿ > 68 64 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BFDAB011F0, 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 0x000002BFDAB05A70, 16 bytes long.
Data: <@d°Ú¿ > 40 64 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002BFDAB06440, 992 bytes long.
Data: <pZ°Ú¿ ð °Ú¿ > 70 5A B0 DA BF 02 00 00 F0 11 B0 DA BF 02 00 00
{97} normal block at 0x000002BFDAB018B0, 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 0x000002BFDAAFDF00, 16 bytes long.
Data: <Ð °Ú¿ > D0 06 B0 DA BF 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002BFDAB006D0, 40 bytes long.
Data: < ߯ڿ ° °Ú¿ > 00 DF AF DA BF 02 00 00 B0 18 B0 DA BF 02 00 00
{74} normal block at 0x000002BFDAAFD780, 16 bytes long.
Data: < ê1xö > 80 EA 31 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002BFDAAFE040, 16 bytes long.
Data: <@é1xö > 40 E9 31 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002BFDAAFDB40, 16 bytes long.
Data: <øW.xö > F8 57 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002BFDAAFDEB0, 16 bytes long.
Data: <ØW.xö > D8 57 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002BFDAAFDAA0, 16 bytes long.
Data: <P .xö > 50 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BFDAAFDA00, 16 bytes long.
Data: <0 .xö > 30 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BFDAAFDA50, 16 bytes long.
Data: <à .xö > E0 02 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BFDAAFD730, 16 bytes long.
Data: < .xö > 10 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BFDAAFD870, 16 bytes long.
Data: <p .xö > 70 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BFDAAFD320, 16 bytes long.
Data: < À,xö > 18 C0 2C 78 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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