Task 38613449
| Name | CDK2_A05_A14_r0_2-QUICO_ATM_OpenFF_CDK2-3-6-RND9443_0 |
| Workunit | 31565927 |
| Created | 16 Apr 2026, 20:15:46 UTC |
| Sent | 16 Apr 2026, 20:15:49 UTC |
| Report deadline | 21 Apr 2026, 20:15:49 UTC |
| Received | 17 Apr 2026, 19:39:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550955 |
| Run time | 5 hours 36 min 28 sec |
| CPU time | 5 hours 36 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,247.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 796.11 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:31:31 (6124): wrapper (7.9.26016): starting
14:31:31 (6124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
14:31:35 (6124): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:35 (6124): 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\1\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\1\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
21:38:39 (6124): C:/Windows/system32/cmd.exe exited; CPU time 20188.390625
21:38:39 (6124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 283515245 bytes.
Dumping objects ->
{3835251} normal block at 0x00000276A5DCDD70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000276A4005FA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x00000276A4005F30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x00000276A40064E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x00000276A4006400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x00000276A5E188E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x00000276A4004D70, 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) : {3835161} normal block at 0x00000276A3FFDDD0, 8 bytes long.
Data: < [¤v > 00 00 5B A4 76 02 00 00
{3834559} normal block at 0x00000276A4004C40, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000276A3FFDBF0, 8 bytes long.
Data: <0F ¤v > 30 46 00 A4 76 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000276A3FF1400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000276A3FF2020, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000276A40075F0, 16 bytes long.
Data: <h ¤v > 68 08 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000276A4006BA0, 16 bytes long.
Data: <@ ¤v > 40 08 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000276A4001270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000276A4006FB0, 16 bytes long.
Data: < ¤v > 18 08 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000276A4007050, 16 bytes long.
Data: <ð ¤v > F0 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000276A4006830, 16 bytes long.
Data: <È ¤v > C8 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000276A4006F10, 16 bytes long.
Data: <  ¤v > A0 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000276A4006010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000276A40067E0, 16 bytes long.
Data: <hîþ£v > 68 EE FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000276A40011B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000276A4007500, 16 bytes long.
Data: <@îþ£v > 40 EE FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000276A40075A0, 16 bytes long.
Data: < îþ£v > 18 EE FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000276A4007370, 16 bytes long.
Data: <ðíþ£v > F0 ED FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000276A40070A0, 16 bytes long.
Data: <Èíþ£v > C8 ED FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000276A4006920, 16 bytes long.
Data: < íþ£v > A0 ED FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000276A4006E20, 16 bytes long.
Data: <xíþ£v > 78 ED FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000276A4001450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000276A40074B0, 16 bytes long.
Data: <Píþ£v > 50 ED FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000276A3FEED50, 320 bytes long.
Data: <°t ¤v P ¤v > B0 74 00 A4 76 02 00 00 50 14 00 A4 76 02 00 00
{273} normal block at 0x00000276A4006DD0, 16 bytes long.
Data: < ¤v > 80 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000276A4006EC0, 16 bytes long.
Data: <X ¤v > 58 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000276A4000FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000276A4006AB0, 16 bytes long.
Data: <0 ¤v > 30 07 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000276A40016F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000276A4007550, 16 bytes long.
Data: <x ¤v > 78 06 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000276A40070F0, 16 bytes long.
Data: <P ¤v > 50 06 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000276A4006A60, 16 bytes long.
Data: <( ¤v > 28 06 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000276A4006B00, 16 bytes long.
Data: < ¤v > 00 06 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000276A4007690, 16 bytes long.
Data: <Ø ¤v > D8 05 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000276A4006A10, 16 bytes long.
Data: <° ¤v > B0 05 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000276A4007640, 16 bytes long.
Data: <pd ¤v > 70 64 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000276A4006470, 40 bytes long.
Data: <@v ¤v à á¥v > 40 76 00 A4 76 02 00 00 E0 88 E1 A5 76 02 00 00
{259} normal block at 0x00000276A4006D80, 16 bytes long.
Data: < ¤v > 90 05 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000276A4007460, 16 bytes long.
Data: <h ¤v > 68 05 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000276A4000E50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000276A4006880, 16 bytes long.
Data: <@ ¤v > 40 05 00 A4 76 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000276A4000540, 992 bytes long.
Data: < h ¤v P ¤v > 80 68 00 A4 76 02 00 00 50 0E 00 A4 76 02 00 00
{91} normal block at 0x00000276A4000C10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000276A3FFD560, 16 bytes long.
Data: <Pýþ£v > 50 FD FE A3 76 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000276A3FEFD50, 40 bytes long.
Data: <`Õÿ£v ¤v > 60 D5 FF A3 76 02 00 00 10 0C 00 A4 76 02 00 00
{68} normal block at 0x00000276A3FFDBA0, 16 bytes long.
Data: < ê ¢ö > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000276A3FFDB00, 16 bytes long.
Data: <@é ¢ö > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000276A3FFD830, 16 bytes long.
Data: <øW ¢ö > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000276A3FFD240, 16 bytes long.
Data: <ØW ¢ö > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000276A3FFDF10, 16 bytes long.
Data: <P ¢ö > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000276A3FFDAB0, 16 bytes long.
Data: <0 ¢ö > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000276A3FFDB50, 16 bytes long.
Data: <à ¢ö > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000276A3FFD4C0, 16 bytes long.
Data: < ¢ö > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000276A3FFD010, 16 bytes long.
Data: <p ¢ö > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000276A3FFD970, 16 bytes long.
Data: < À‹¢ö > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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