Task 38610322
| Name | CDK2_A03_A01_r0_3-QUICO_ATM_OpenFF_CDK2-1-6-RND2080_0 |
| Workunit | 31563244 |
| Created | 15 Apr 2026, 8:44:53 UTC |
| Sent | 15 Apr 2026, 8:44:58 UTC |
| Report deadline | 20 Apr 2026, 8:44:58 UTC |
| Received | 16 Apr 2026, 1:00:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651345 |
| Run time | 8 hours 28 min 19 sec |
| CPU time | 7 hours 52 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.42 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:06:08 (15420): wrapper (7.9.26016): starting
11:06:08 (15420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
11:06:10 (15420): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:06:10 (15420): 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
19:33:51 (15420): C:/Windows/system32/cmd.exe exited; CPU time 28369.046875
19:33:51 (15420): 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: 365221005 bytes.
Dumping objects ->
{3835564} normal block at 0x000001F9F8AF1E70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835553} normal block at 0x000001F9F8AF1EE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000001F9F8AF1B60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835531} normal block at 0x000001F9F8AF1D20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000001F9F8AF1A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835489} normal block at 0x000001F9F8BE4740, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835478} normal block at 0x000001F9F8C74C10, 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) : {3835475} normal block at 0x000001F9F6DFD380, 8 bytes long.
Data: < /÷ù > 00 00 2F F7 F9 01 00 00
{3834699} normal block at 0x000001F9F8C74EC0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001F9F6DFD7E0, 8 bytes long.
Data: < GÇøù > 90 47 C7 F8 F9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F9F6DF0700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F9F6DF1B70, 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 0x000001F9F6E053F0, 16 bytes long.
Data: <Ø[àöù > D8 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F9F6E04A90, 16 bytes long.
Data: <°[àöù > B0 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F9F6E00690, 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 0x000001F9F6E04900, 16 bytes long.
Data: < [àöù > 88 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F9F6E04EA0, 16 bytes long.
Data: <`[àöù > 60 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F9F6E04540, 16 bytes long.
Data: <8[àöù > 38 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F9F6E04C20, 16 bytes long.
Data: < [àöù > 10 5B E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F9F6DEEB20, 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 0x000001F9F6E053A0, 16 bytes long.
Data: < àöù > 98 00 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F9F6E00CF0, 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 0x000001F9F6E04DB0, 16 bytes long.
Data: <p àöù > 70 00 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F9F6E04D10, 16 bytes long.
Data: <H àöù > 48 00 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F9F6E04E50, 16 bytes long.
Data: < àöù > 20 00 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F9F6E04A40, 16 bytes long.
Data: <øÿßöù > F8 FF DF F6 F9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F9F6E049A0, 16 bytes long.
Data: <Ðÿßöù > D0 FF DF F6 F9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F9F6E05440, 16 bytes long.
Data: <¨ÿßöù > A8 FF DF F6 F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F9F6E005D0, 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 0x000001F9F6E05030, 16 bytes long.
Data: < ÿßöù > 80 FF DF F6 F9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F9F6DFFF80, 320 bytes long.
Data: <0Pàöù Ð àöù > 30 50 E0 F6 F9 01 00 00 D0 05 E0 F6 F9 01 00 00
{271} normal block at 0x000001F9F6E052B0, 16 bytes long.
Data: <ðZàöù > F0 5A E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F9F6E05300, 16 bytes long.
Data: <ÈZàöù > C8 5A E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F9F6E001B0, 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 0x000001F9F6E04D60, 16 bytes long.
Data: < Zàöù > A0 5A E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F9F6E00510, 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 0x000001F9F6E04860, 16 bytes long.
Data: <èYàöù > E8 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F9F6E04BD0, 16 bytes long.
Data: <ÀYàöù > C0 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F9F6E04950, 16 bytes long.
Data: < Yàöù > 98 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F9F6E04F40, 16 bytes long.
Data: <pYàöù > 70 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F9F6E04C70, 16 bytes long.
Data: <HYàöù > 48 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F9F6E05350, 16 bytes long.
Data: < Yàöù > 20 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F9F6E04CC0, 16 bytes long.
Data: < ëÞöù > 90 EB DE F6 F9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F9F6DEEB90, 40 bytes long.
Data: <ÀLàöù @G¾øù > C0 4C E0 F6 F9 01 00 00 40 47 BE F8 F9 01 00 00
{257} normal block at 0x000001F9F6E04FE0, 16 bytes long.
Data: < Yàöù > 00 59 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F9F6E04770, 16 bytes long.
Data: <ØXàöù > D8 58 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F9F6E004B0, 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 0x000001F9F6E051C0, 16 bytes long.
Data: <°Xàöù > B0 58 E0 F6 F9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F9F6E058B0, 992 bytes long.
Data: <ÀQàöù ° àöù > C0 51 E0 F6 F9 01 00 00 B0 04 E0 F6 F9 01 00 00
{89} normal block at 0x000001F9F6E00870, 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 0x000001F9F6DFD790, 16 bytes long.
Data: <PÃÞöù > 50 C3 DE F6 F9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F9F6DEC350, 40 bytes long.
Data: < ×ßöù p àöù > 90 D7 DF F6 F9 01 00 00 70 08 E0 F6 F9 01 00 00
{66} normal block at 0x000001F9F6DFDB00, 16 bytes long.
Data: < ê8 ö > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F9F6DFD510, 16 bytes long.
Data: <@é8 ö > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F9F6DFCD90, 16 bytes long.
Data: <øW5 ö > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F9F6DFD6A0, 16 bytes long.
Data: <ØW5 ö > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F9F6DFD470, 16 bytes long.
Data: <P 5 ö > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F9F6DFD100, 16 bytes long.
Data: <0 5 ö > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F9F6DFDA10, 16 bytes long.
Data: <à 5 ö > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F9F6DFCCF0, 16 bytes long.
Data: < 5 ö > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F9F6DFD970, 16 bytes long.
Data: <p 5 ö > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F9F6DFD560, 16 bytes long.
Data: < À3 ö > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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