Task 38605473
| Name | MCL1_A19_A25_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2982_0 |
| Workunit | 31559354 |
| Created | 13 Apr 2026, 18:48:25 UTC |
| Sent | 13 Apr 2026, 18:48:29 UTC |
| Report deadline | 18 Apr 2026, 18:48:29 UTC |
| Received | 14 Apr 2026, 17:05:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 2 hours 25 min 31 sec |
| CPU time | 2 hours 25 min 31 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 | 514.02 MB |
| Peak swap size | 9.56 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:42:03 (19312): wrapper (7.9.26016): starting
16:42:03 (19312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
16:42:04 (19312): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:04 (19312): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:04:57 (19312): C:/Windows/system32/cmd.exe exited; CPU time 8731.578125
19:04:57 (19312): 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: 131583943 bytes.
Dumping objects ->
{3835531} normal block at 0x0000027498837820, 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 0x0000027498838070, 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 0x00000274988376D0, 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 0x0000027498837BA0, 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 0x0000027496B804A0, 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 0x0000027498848CE0, 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 0x0000027496B7DFA0, 8 bytes long.
Data: < —t > 00 00 0E 97 74 02 00 00
{3833967} normal block at 0x0000027496B7DA50, 8 bytes long.
Data: < R t > 00 52 8D 98 74 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027496B71250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000027496B71FD0, 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 0x0000027496B85610, 16 bytes long.
Data: <hg¸–t > 68 67 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027496B861F0, 16 bytes long.
Data: <@g¸–t > 40 67 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000027496B818B0, 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 0x0000027496B861A0, 16 bytes long.
Data: < g¸–t > 18 67 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027496B85BB0, 16 bytes long.
Data: <ðf¸–t > F0 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027496B85AC0, 16 bytes long.
Data: <Èf¸–t > C8 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027496B86150, 16 bytes long.
Data: < f¸–t > A0 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027496B80660, 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 0x0000027496B85A70, 16 bytes long.
Data: <(ÿ¶–t > 28 FF B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027496B81250, 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 0x0000027496B85520, 16 bytes long.
Data: < ÿ¶–t > 00 FF B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027496B85A20, 16 bytes long.
Data: <Øþ¶–t > D8 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027496B86100, 16 bytes long.
Data: <°þ¶–t > B0 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027496B858E0, 16 bytes long.
Data: < þ¶–t > 88 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027496B86010, 16 bytes long.
Data: <`þ¶–t > 60 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027496B85E80, 16 bytes long.
Data: <8þ¶–t > 38 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027496B81010, 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 0x0000027496B85E30, 16 bytes long.
Data: < þ¶–t > 10 FE B6 96 74 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027496B6FE10, 320 bytes long.
Data: <0^¸–t ¸–t > 30 5E B8 96 74 02 00 00 10 10 B8 96 74 02 00 00
{279} normal block at 0x0000027496B85840, 16 bytes long.
Data: < f¸–t > 80 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027496B85DE0, 16 bytes long.
Data: <Xf¸–t > 58 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027496B814F0, 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 0x0000027496B86290, 16 bytes long.
Data: <0f¸–t > 30 66 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027496B817F0, 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 0x0000027496B863D0, 16 bytes long.
Data: <xe¸–t > 78 65 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027496B85FC0, 16 bytes long.
Data: <Pe¸–t > 50 65 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027496B85750, 16 bytes long.
Data: <(e¸–t > 28 65 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027496B856B0, 16 bytes long.
Data: < e¸–t > 00 65 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027496B85930, 16 bytes long.
Data: <Ød¸–t > D8 64 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027496B855C0, 16 bytes long.
Data: <°d¸–t > B0 64 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027496B85700, 16 bytes long.
Data: <@ ¸–t > 40 07 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027496B80740, 40 bytes long.
Data: < W¸–t àŒ„ t > 00 57 B8 96 74 02 00 00 E0 8C 84 98 74 02 00 00
{265} normal block at 0x0000027496B85D40, 16 bytes long.
Data: < d¸–t > 90 64 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027496B860B0, 16 bytes long.
Data: <hd¸–t > 68 64 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027496B80BF0, 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 0x0000027496B85570, 16 bytes long.
Data: <@d¸–t > 40 64 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027496B86440, 992 bytes long.
Data: <pU¸–t ð ¸–t > 70 55 B8 96 74 02 00 00 F0 0B B8 96 74 02 00 00
{97} normal block at 0x0000027496B81190, 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 0x0000027496B7D780, 16 bytes long.
Data: < ¸–t > 20 08 B8 96 74 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000027496B80820, 40 bytes long.
Data: < ×·–t ¸–t > 80 D7 B7 96 74 02 00 00 90 11 B8 96 74 02 00 00
{74} normal block at 0x0000027496B7D140, 16 bytes long.
Data: < êYø÷ > 80 EA 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000027496B7D8C0, 16 bytes long.
Data: <@éYø÷ > 40 E9 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000027496B7DF50, 16 bytes long.
Data: <øWVø÷ > F8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027496B7D500, 16 bytes long.
Data: <ØWVø÷ > D8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027496B7D460, 16 bytes long.
Data: <P Vø÷ > 50 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027496B7D6E0, 16 bytes long.
Data: <0 Vø÷ > 30 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027496B7D7D0, 16 bytes long.
Data: <à Vø÷ > E0 02 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027496B7DD20, 16 bytes long.
Data: < Vø÷ > 10 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027496B7DCD0, 16 bytes long.
Data: <p Vø÷ > 70 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027496B7D870, 16 bytes long.
Data: < ÀTø÷ > 18 C0 54 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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