Task 38616778
| Name | tnks2_A02_A26_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND1800_0 |
| Workunit | 31568551 |
| Created | 17 Apr 2026, 22:57:01 UTC |
| Sent | 17 Apr 2026, 22:57:04 UTC |
| Report deadline | 22 Apr 2026, 22:57:04 UTC |
| Received | 19 Apr 2026, 13:03:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 6 hours 47 min 25 sec |
| CPU time | 5 hours 8 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 574.90 MB |
| Peak swap size | 12.69 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
14:16:17 (45428): wrapper (7.9.26016): starting
14:16:17 (45428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
14:16:18 (45428): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:16:18 (45428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\2\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 'D:\BOINCproject\slots\2\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
21:02:14 (45428): C:/Windows/system32/cmd.exe exited; CPU time 18536.750000
21:02:14 (45428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 480760305 bytes.
Dumping objects ->
{3835684} normal block at 0x0000020582DA6E50, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835673} normal block at 0x0000020584E78EB0, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835662} normal block at 0x0000020584E789D0, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3835651} normal block at 0x0000020584E78BB0, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835640} normal block at 0x0000020584E78F10, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3835609} normal block at 0x0000020582DA6D00, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x0000020582D9EEE0, 8 bytes long.
Data: < > 00 00 D7 82 05 02 00 00
{3834101} normal block at 0x0000020582D9E9E0, 8 bytes long.
Data: < g > F0 67 E8 84 05 02 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000020582D92420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000020582D93210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x0000020582DA7B10, 16 bytes long.
Data: <8 > 38 8A DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020582DA8330, 16 bytes long.
Data: < > 10 8A DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000020582DA1090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x0000020582DA7E80, 16 bytes long.
Data: < > E8 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020582DA7E30, 16 bytes long.
Data: < > C0 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000020582DA7B60, 16 bytes long.
Data: < > 98 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020582DA81A0, 16 bytes long.
Data: <p > 70 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020582DA69F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x0000020582DA79D0, 16 bytes long.
Data: < > A8 03 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020582DA11B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x0000020582DA7AC0, 16 bytes long.
Data: < > 80 03 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020582DA8290, 16 bytes long.
Data: <X > 58 03 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020582DA80B0, 16 bytes long.
Data: <0 > 30 03 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020582DA82E0, 16 bytes long.
Data: < > 08 03 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020582DA7F70, 16 bytes long.
Data: < > E0 02 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020582DA8150, 16 bytes long.
Data: < > B8 02 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020582DA0F70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x0000020582DA7FC0, 16 bytes long.
Data: < > 90 02 D9 82 05 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020582D90290, 320 bytes long.
Data: < p > C0 7F DA 82 05 02 00 00 70 0F DA 82 05 02 00 00
{287} normal block at 0x0000020582DA8100, 16 bytes long.
Data: <P > 50 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020582DA78E0, 16 bytes long.
Data: <( > 28 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020582DA0CD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x0000020582DA7A70, 16 bytes long.
Data: < > 00 89 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020582DA1BD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x0000020582DA7890, 16 bytes long.
Data: <H > 48 88 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020582DA8060, 16 bytes long.
Data: < > 20 88 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020582DA7A20, 16 bytes long.
Data: < > F8 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020582DA7D40, 16 bytes long.
Data: < > D0 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020582DA7840, 16 bytes long.
Data: < > A8 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020582DA8010, 16 bytes long.
Data: < > 80 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020582DA7DE0, 16 bytes long.
Data: < n > C0 6E DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020582DA6EC0, 40 bytes long.
Data: < } m > E0 7D DA 82 05 02 00 00 00 6D DA 82 05 02 00 00
{273} normal block at 0x0000020582DA8560, 16 bytes long.
Data: <` > 60 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020582DA7CA0, 16 bytes long.
Data: <8 > 38 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020582DA0DF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x0000020582DA7CF0, 16 bytes long.
Data: < > 10 87 DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020582DA8710, 992 bytes long.
Data: < | > F0 7C DA 82 05 02 00 00 F0 0D DA 82 05 02 00 00
{105} normal block at 0x0000020582DA13F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x0000020582D9F8E0, 16 bytes long.
Data: < o > A0 6F DA 82 05 02 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000020582DA6FA0, 40 bytes long.
Data: < > E0 F8 D9 82 05 02 00 00 F0 13 DA 82 05 02 00 00
{80} normal block at 0x0000020582D9F570, 16 bytes long.
Data: < > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020582D9F4D0, 16 bytes long.
Data: <@ > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020582D9EDF0, 16 bytes long.
Data: < W > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020582D9F2A0, 16 bytes long.
Data: < W > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020582D9EA30, 16 bytes long.
Data: <P > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020582D9F0C0, 16 bytes long.
Data: <0 > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020582D9F250, 16 bytes long.
Data: < > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020582D9F520, 16 bytes long.
Data: < > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020582D9F200, 16 bytes long.
Data: <p > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020582D9EF80, 16 bytes long.
Data: < > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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