Task 38614109
| Name | tnks2_A01_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND5664_0 |
| Workunit | 31566501 |
| Created | 17 Apr 2026, 8:39:27 UTC |
| Sent | 17 Apr 2026, 8:39:34 UTC |
| Report deadline | 22 Apr 2026, 8:39:34 UTC |
| Received | 18 Apr 2026, 2:40:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603954 |
| Run time | 5 hours 48 min 39 sec |
| CPU time | 5 hours 31 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 543.74 MB |
| Peak swap size | 12.73 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
13:52:43 (5000): wrapper (7.9.26016): starting
13:52:43 (5000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
13:52:44 (5000): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:52:44 (5000): 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
19:40:34 (5000): C:/Windows/system32/cmd.exe exited; CPU time 19871.328125
19:40:34 (5000): 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: 292014399 bytes.
Dumping objects ->
{3835273} normal block at 0x000001A1CD753630, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835262} normal block at 0x000001A1CD752FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001A1CD7536A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835240} normal block at 0x000001A1CD7534E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001A1CD753A90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835198} normal block at 0x000001A1CD7CAEE0, 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) : {3835185} normal block at 0x000001A1CBABAC70, 8 bytes long.
Data: < a͡ > 00 00 61 CD A1 01 00 00
{3833951} normal block at 0x000001A1CBABABD0, 8 bytes long.
Data: < ¾ªË¡ > 80 BE AA CB A1 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A1CBAAEED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A1CBAABB10, 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 0x000001A1CBAC2330, 16 bytes long.
Data: <è7¬Ë¡ > E8 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A1CBAC3050, 16 bytes long.
Data: <À7¬Ë¡ > C0 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A1CBABE4C0, 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 0x000001A1CBAC3000, 16 bytes long.
Data: < 7¬Ë¡ > 98 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A1CBAC2790, 16 bytes long.
Data: <p7¬Ë¡ > 70 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A1CBAC2FB0, 16 bytes long.
Data: <H7¬Ë¡ > 48 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A1CBAC2E20, 16 bytes long.
Data: < 7¬Ë¡ > 20 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A1CBABCB50, 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 0x000001A1CBAC29C0, 16 bytes long.
Data: <(®ªË¡ > 28 AE AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A1CBABE400, 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 0x000001A1CBAC2740, 16 bytes long.
Data: < ®ªË¡ > 00 AE AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A1CBAC2920, 16 bytes long.
Data: <Ø­ªË¡ > D8 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A1CBAC2560, 16 bytes long.
Data: <°­ªË¡ > B0 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A1CBAC2600, 16 bytes long.
Data: < ­ªË¡ > 88 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A1CBAC26F0, 16 bytes long.
Data: <`­ªË¡ > 60 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A1CBAC28D0, 16 bytes long.
Data: <8­ªË¡ > 38 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A1CBABE820, 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 0x000001A1CBAC2BA0, 16 bytes long.
Data: < ­ªË¡ > 10 AD AA CB A1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A1CBAAAD10, 320 bytes long.
Data: < +¬Ë¡ è«Ë¡ > A0 2B AC CB A1 01 00 00 20 E8 AB CB A1 01 00 00
{271} normal block at 0x000001A1CBAC2880, 16 bytes long.
Data: < 7¬Ë¡ > 00 37 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A1CBAC2830, 16 bytes long.
Data: <Ø6¬Ë¡ > D8 36 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A1CBABDF20, 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 0x000001A1CBAC21A0, 16 bytes long.
Data: <°6¬Ë¡ > B0 36 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A1CBABE520, 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 0x000001A1CBAC2B00, 16 bytes long.
Data: <ø5¬Ë¡ > F8 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A1CBAC2420, 16 bytes long.
Data: <Ð5¬Ë¡ > D0 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A1CBAC2150, 16 bytes long.
Data: <¨5¬Ë¡ > A8 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A1CBAC2A60, 16 bytes long.
Data: < 5¬Ë¡ > 80 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A1CBAC2290, 16 bytes long.
Data: <X5¬Ë¡ > 58 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A1CBAC26A0, 16 bytes long.
Data: <05¬Ë¡ > 30 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A1CBAC2AB0, 16 bytes long.
Data: <àÊ«Ë¡ > E0 CA AB CB A1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A1CBABCAE0, 40 bytes long.
Data: <°*¬Ë¡ à®|Í¡ > B0 2A AC CB A1 01 00 00 E0 AE 7C CD A1 01 00 00
{257} normal block at 0x000001A1CBAC2380, 16 bytes long.
Data: < 5¬Ë¡ > 10 35 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A1CBAC2240, 16 bytes long.
Data: <è4¬Ë¡ > E8 34 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A1CBABDC80, 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 0x000001A1CBAC2B50, 16 bytes long.
Data: <À4¬Ë¡ > C0 34 AC CB A1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001A1CBAC34C0, 992 bytes long.
Data: <P+¬Ë¡ Ü«Ë¡ > 50 2B AC CB A1 01 00 00 80 DC AB CB A1 01 00 00
{89} normal block at 0x000001A1CBABDCE0, 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 0x000001A1CBABAAE0, 16 bytes long.
Data: <ðÆ«Ë¡ > F0 C6 AB CB A1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001A1CBABC6F0, 40 bytes long.
Data: <ફˡ àÜ«Ë¡ > E0 AA AB CB A1 01 00 00 E0 DC AB CB A1 01 00 00
{66} normal block at 0x000001A1CBABAA40, 16 bytes long.
Data: < ê (÷ > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A1CBABAB80, 16 bytes long.
Data: <@é (÷ > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A1CBABA8B0, 16 bytes long.
Data: <øW (÷ > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A1CBABA4F0, 16 bytes long.
Data: <ØW (÷ > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A1CBABA5E0, 16 bytes long.
Data: <P (÷ > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A1CBABB080, 16 bytes long.
Data: <0 (÷ > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A1CBABA360, 16 bytes long.
Data: <à (÷ > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A1CBABA950, 16 bytes long.
Data: < (÷ > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A1CBABAE50, 16 bytes long.
Data: <p (÷ > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A1CBABA4A0, 16 bytes long.
Data: < À (÷ > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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