Task 38613733
| Name | CDK2_A09_A10_r0_2-QUICO_ATM_OpenFF_CDK2-5-6-RND9229_1 |
| Workunit | 31566163 |
| Created | 17 Apr 2026, 0:52:42 UTC |
| Sent | 17 Apr 2026, 0:52:52 UTC |
| Report deadline | 22 Apr 2026, 0:52:52 UTC |
| Received | 17 Apr 2026, 7:53:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652075 |
| Run time | 7 hours 1 min 7 sec |
| CPU time | 7 hours 10 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,746.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.96 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.75 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:54:14 (10620): wrapper (7.9.26016): starting
17:54:14 (10620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
17:54:15 (10620): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:54:15 (10620): 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
00:52:49 (10620): C:/Windows/system32/cmd.exe exited; CPU time 25859.953125
00:52:49 (10620): 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: 307625489 bytes.
Dumping objects ->
{3835185} normal block at 0x00000206FEC90920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x00000206FEC90840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x00000206FEC90BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835152} normal block at 0x00000206FEC90E60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835141} normal block at 0x00000206FEC90DF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835110} normal block at 0x00000206FEDD9380, 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) : {3835097} normal block at 0x00000206FD20CC80, 8 bytes long.
Data: < ¯þ > 00 00 AF FE 06 02 00 00
{3833947} normal block at 0x00000206FD20D310, 8 bytes long.
Data: <À[ ý > C0 5B 1F FD 06 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000206FD1F54E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000206FD1F4AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000206FD20CA00, 16 bytes long.
Data: < Ú ý > 18 DA 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000206FD20C960, 16 bytes long.
Data: <ðÙ ý > F0 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000206FD208590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000206FD20D2C0, 16 bytes long.
Data: <ÈÙ ý > C8 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000206FD20CF00, 16 bytes long.
Data: < Ù ý > A0 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000206FD20D630, 16 bytes long.
Data: <xÙ ý > 78 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000206FD20C780, 16 bytes long.
Data: <PÙ ý > 50 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000206FD206C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000206FD20C9B0, 16 bytes long.
Data: <Ø~ ý > D8 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000206FD208650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000206FD20D270, 16 bytes long.
Data: <°~ ý > B0 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000206FD20CDC0, 16 bytes long.
Data: < ~ ý > 88 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000206FD20D180, 16 bytes long.
Data: <`~ ý > 60 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000206FD20D590, 16 bytes long.
Data: <8~ ý > 38 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000206FD20CBE0, 16 bytes long.
Data: < ~ ý > 10 7E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000206FD20CE60, 16 bytes long.
Data: <è} ý > E8 7D 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000206FD2082F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000206FD20D090, 16 bytes long.
Data: <À} ý > C0 7D 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000206FD207DC0, 320 bytes long.
Data: < Ð ý ð‚ ý > 90 D0 20 FD 06 02 00 00 F0 82 20 FD 06 02 00 00
{269} normal block at 0x00000206FD20CD20, 16 bytes long.
Data: <0Ù ý > 30 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000206FD20CAF0, 16 bytes long.
Data: < Ù ý > 08 D9 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000206FD2086B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000206FD20D130, 16 bytes long.
Data: <àØ ý > E0 D8 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000206FD208290, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000206FD20CD70, 16 bytes long.
Data: <(Ø ý > 28 D8 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000206FD20D680, 16 bytes long.
Data: < Ø ý > 00 D8 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000206FD20CCD0, 16 bytes long.
Data: <Ø× ý > D8 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000206FD20CEB0, 16 bytes long.
Data: <°× ý > B0 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000206FD20D220, 16 bytes long.
Data: < × ý > 88 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000206FD20D540, 16 bytes long.
Data: <`× ý > 60 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000206FD20D0E0, 16 bytes long.
Data: <°n ý > B0 6E 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000206FD206EB0, 40 bytes long.
Data: <àÐ ý “Ýþ > E0 D0 20 FD 06 02 00 00 80 93 DD FE 06 02 00 00
{255} normal block at 0x00000206FD20D4F0, 16 bytes long.
Data: <@× ý > 40 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000206FD20C730, 16 bytes long.
Data: < × ý > 18 D7 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000206FD2083B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000206FD20C910, 16 bytes long.
Data: <ðÖ ý > F0 D6 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000206FD20D6F0, 992 bytes long.
Data: < É ý °ƒ ý > 10 C9 20 FD 06 02 00 00 B0 83 20 FD 06 02 00 00
{87} normal block at 0x00000206FD208110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000206FD200160, 16 bytes long.
Data: <`m ý > 60 6D 20 FD 06 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000206FD206D60, 40 bytes long.
Data: <` ý ý > 60 01 20 FD 06 02 00 00 10 81 20 FD 06 02 00 00
{64} normal block at 0x00000206FD200660, 16 bytes long.
Data: < êq ÷ > 80 EA 71 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000206FD200B10, 16 bytes long.
Data: <@éq ÷ > 40 E9 71 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000206FD200340, 16 bytes long.
Data: <øWn ÷ > F8 57 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000206FD200930, 16 bytes long.
Data: <ØWn ÷ > D8 57 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000206FD2000C0, 16 bytes long.
Data: <P n ÷ > 50 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000206FD200610, 16 bytes long.
Data: <0 n ÷ > 30 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000206FD200890, 16 bytes long.
Data: <à n ÷ > E0 02 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000206FD200AC0, 16 bytes long.
Data: < n ÷ > 10 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000206FD200070, 16 bytes long.
Data: <p n ÷ > 70 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000206FD200CA0, 16 bytes long.
Data: < Àl ÷ > 18 C0 6C 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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