Task 38644854
| Name | cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND9456_0 |
| Workunit | 31590128 |
| Created | 10 May 2026, 5:41:01 UTC |
| Sent | 10 May 2026, 5:41:04 UTC |
| Report deadline | 15 May 2026, 5:41:04 UTC |
| Received | 10 May 2026, 11:35:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 5 hours 24 min 30 sec |
| CPU time | 5 hours 17 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 954.38 MB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:42:21 (14584): wrapper (7.9.26016): starting
00:42:21 (14584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
00:42:22 (14584): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:42:22 (14584): 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
06:06:17 (14584): C:/Windows/system32/cmd.exe exited; CPU time 19048.296875
06:06:17 (14584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 228879931 bytes.
Dumping objects ->
{3835567} normal block at 0x000001CC3F7E3220, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001CC3F7E3300, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001CC3F7E2E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001CC3F7E2F80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001CC3F7E2DC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001CC414E4F00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001CC3F7CB640, 235 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) : {3835478} normal block at 0x000001CC3F7DD680, 8 bytes long.
Data: < w?Ì > 00 00 77 3F CC 01 00 00
{3834701} normal block at 0x000001CC3F7CB7D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001CC3F7DDBD0, 8 bytes long.
Data: < 4~?Ì > A0 34 7E 3F CC 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CC3F7D0920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CC3F7D1D70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001CC3F7E4200, 16 bytes long.
Data: <ÈP~?Ì > C8 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CC3F7E3F80, 16 bytes long.
Data: < P~?Ì > A0 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CC3F7E09B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001CC3F7E4070, 16 bytes long.
Data: <xP~?Ì > 78 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CC3F7E4110, 16 bytes long.
Data: <PP~?Ì > 50 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CC3F7E4750, 16 bytes long.
Data: <(P~?Ì > 28 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CC3F7E3B20, 16 bytes long.
Data: < P~?Ì > 00 50 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CC3F7D57E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001CC3F7E4700, 16 bytes long.
Data: < ð|?Ì > 88 F0 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CC3F7E0530, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001CC3F7E4340, 16 bytes long.
Data: <`ð|?Ì > 60 F0 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CC3F7E42F0, 16 bytes long.
Data: <8ð|?Ì > 38 F0 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CC3F7E4020, 16 bytes long.
Data: < ð|?Ì > 10 F0 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CC3F7E46B0, 16 bytes long.
Data: <èï|?Ì > E8 EF 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CC3F7E3CB0, 16 bytes long.
Data: <Àï|?Ì > C0 EF 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CC3F7E3DF0, 16 bytes long.
Data: < ï|?Ì > 98 EF 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CC3F7E0B30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001CC3F7E47A0, 16 bytes long.
Data: <pï|?Ì > 70 EF 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CC3F7CEF70, 320 bytes long.
Data: < G~?Ì 0 ~?Ì > A0 47 7E 3F CC 01 00 00 30 0B 7E 3F CC 01 00 00
{272} normal block at 0x000001CC3F7E4610, 16 bytes long.
Data: <àO~?Ì > E0 4F 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CC3F7E48E0, 16 bytes long.
Data: <¸O~?Ì > B8 4F 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CC3F7E1010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001CC3F7E3E90, 16 bytes long.
Data: < O~?Ì > 90 4F 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CC3F7E0FB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001CC3F7E3D00, 16 bytes long.
Data: <ØN~?Ì > D8 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CC3F7E41B0, 16 bytes long.
Data: <°N~?Ì > B0 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CC3F7E44D0, 16 bytes long.
Data: < N~?Ì > 88 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CC3F7E4250, 16 bytes long.
Data: <`N~?Ì > 60 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CC3F7E3AD0, 16 bytes long.
Data: <8N~?Ì > 38 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CC3F7E45C0, 16 bytes long.
Data: < N~?Ì > 10 4E 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CC3F7E4890, 16 bytes long.
Data: < Ä|?Ì > 20 C4 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CC3F7CC420, 40 bytes long.
Data: < H~?Ì ONAÌ > 90 48 7E 3F CC 01 00 00 00 4F 4E 41 CC 01 00 00
{258} normal block at 0x000001CC3F7E4480, 16 bytes long.
Data: <ðM~?Ì > F0 4D 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CC3F7E4660, 16 bytes long.
Data: <ÈM~?Ì > C8 4D 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CC3F7E0710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001CC3F7E40C0, 16 bytes long.
Data: < M~?Ì > A0 4D 7E 3F CC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CC3F7E4DA0, 992 bytes long.
Data: <À@~?Ì ~?Ì > C0 40 7E 3F CC 01 00 00 10 07 7E 3F CC 01 00 00
{90} normal block at 0x000001CC3F7E05F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001CC3F7DDE50, 16 bytes long.
Data: < ®|?Ì > A0 AE 7C 3F CC 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001CC3F7CAEA0, 40 bytes long.
Data: <PÞ}?Ì ð ~?Ì > 50 DE 7D 3F CC 01 00 00 F0 05 7E 3F CC 01 00 00
{67} normal block at 0x000001CC3F7DD0E0, 16 bytes long.
Data: < ê+Åö > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CC3F7DDB30, 16 bytes long.
Data: <@é+Åö > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CC3F7DD590, 16 bytes long.
Data: <øW(Åö > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CC3F7DD950, 16 bytes long.
Data: <ØW(Åö > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CC3F7DD040, 16 bytes long.
Data: <P (Åö > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CC3F7DD9F0, 16 bytes long.
Data: <0 (Åö > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CC3F7DCFF0, 16 bytes long.
Data: <à (Åö > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CC3F7DCFA0, 16 bytes long.
Data: < (Åö > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CC3F7DD270, 16 bytes long.
Data: <p (Åö > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CC3F7DD3B0, 16 bytes long.
Data: < À&Åö > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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