Task 38644030
| Name | cdk8_A26_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND0674_0 |
| Workunit | 31589918 |
| Created | 8 May 2026, 1:41:21 UTC |
| Sent | 8 May 2026, 1:41:25 UTC |
| Report deadline | 13 May 2026, 1:41:25 UTC |
| Received | 8 May 2026, 7:57:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629402 |
| Run time | 6 hours 15 min 17 sec |
| CPU time | 5 hours 13 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,624.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 995.47 MB |
| Peak swap size | 13.35 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:42:22 (105532): wrapper (7.9.26016): starting
20:42:22 (105532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
20:42:24 (105532): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:42:24 (105532): 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\32\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\32\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
02:56:53 (105532): C:/Windows/system32/cmd.exe exited; CPU time 18821.656250
02:56:53 (105532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 366632287 bytes.
Dumping objects ->
{3835313} normal block at 0x000002519D4BC490, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835302} normal block at 0x000002519D4BC8F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000002519D4BC420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835280} normal block at 0x000002519B754AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x000002519B754A40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835238} normal block at 0x000002519D504EA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835227} normal block at 0x000002519D51ECB0, 102 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) : {3835224} normal block at 0x000002519B751230, 8 bytes long.
Data: < l›Q > 00 00 6C 9B 51 02 00 00
{3834577} normal block at 0x000002519D51EEC0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002519B7510F0, 8 bytes long.
Data: <p7V Q > 70 37 56 9D 51 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002519B7471D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002519B73FF20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002519B755810, 16 bytes long.
Data: <hdu›Q > 68 64 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002519B755270, 16 bytes long.
Data: <@du›Q > 40 64 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002519B74F6A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002519B7557C0, 16 bytes long.
Data: < du›Q > 18 64 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002519B7555E0, 16 bytes long.
Data: <ðcu›Q > F0 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002519B7554F0, 16 bytes long.
Data: <Ècu›Q > C8 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002519B756030, 16 bytes long.
Data: < cu›Q > A0 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002519B7548F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002519B755C70, 16 bytes long.
Data: <¨ t›Q > A8 08 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002519B74FB20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002519B755450, 16 bytes long.
Data: < t›Q > 80 08 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002519B755400, 16 bytes long.
Data: <X t›Q > 58 08 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002519B7553B0, 16 bytes long.
Data: <0 t›Q > 30 08 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002519B755770, 16 bytes long.
Data: < t›Q > 08 08 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002519B755360, 16 bytes long.
Data: <à t›Q > E0 07 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002519B7551D0, 16 bytes long.
Data: <¸ t›Q > B8 07 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002519B74F8E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002519B755590, 16 bytes long.
Data: < t›Q > 90 07 74 9B 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002519B740790, 320 bytes long.
Data: < Uu›Q àøt›Q > 90 55 75 9B 51 02 00 00 E0 F8 74 9B 51 02 00 00
{277} normal block at 0x000002519B755F40, 16 bytes long.
Data: < cu›Q > 80 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002519B755540, 16 bytes long.
Data: <Xcu›Q > 58 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002519B74F880, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002519B755720, 16 bytes long.
Data: <0cu›Q > 30 63 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002519B74F940, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002519B755310, 16 bytes long.
Data: <xbu›Q > 78 62 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002519B755950, 16 bytes long.
Data: <Pbu›Q > 50 62 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002519B755C20, 16 bytes long.
Data: <(bu›Q > 28 62 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002519B755BD0, 16 bytes long.
Data: < bu›Q > 00 62 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002519B755EF0, 16 bytes long.
Data: <Øau›Q > D8 61 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002519B755680, 16 bytes long.
Data: <°au›Q > B0 61 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002519B755DB0, 16 bytes long.
Data: < Hu›Q > 80 48 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002519B754880, 40 bytes long.
Data: <°]u›Q  NP Q > B0 5D 75 9B 51 02 00 00 A0 4E 50 9D 51 02 00 00
{263} normal block at 0x000002519B7556D0, 16 bytes long.
Data: < au›Q > 90 61 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002519B7554A0, 16 bytes long.
Data: <hau›Q > 68 61 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002519B74FCA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002519B755180, 16 bytes long.
Data: <@au›Q > 40 61 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002519B756140, 992 bytes long.
Data: < Qu›Q  üt›Q > 80 51 75 9B 51 02 00 00 A0 FC 74 9B 51 02 00 00
{95} normal block at 0x000002519B7504E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002519B750650, 16 bytes long.
Data: < Ku›Q > 20 4B 75 9B 51 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002519B754B20, 40 bytes long.
Data: <P u›Q à u›Q > 50 06 75 9B 51 02 00 00 E0 04 75 9B 51 02 00 00
{72} normal block at 0x000002519B750A60, 16 bytes long.
Data: < ê Ãö > 80 EA 01 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002519B750EC0, 16 bytes long.
Data: <@é Ãö > 40 E9 01 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002519B750920, 16 bytes long.
Data: <øWþÂö > F8 57 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002519B750790, 16 bytes long.
Data: <ØWþÂö > D8 57 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002519B7515A0, 16 bytes long.
Data: <P þÂö > 50 04 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002519B751050, 16 bytes long.
Data: <0 þÂö > 30 04 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002519B750F10, 16 bytes long.
Data: <à þÂö > E0 02 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002519B751410, 16 bytes long.
Data: < þÂö > 10 04 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002519B750880, 16 bytes long.
Data: <p þÂö > 70 04 FE C2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002519B751140, 16 bytes long.
Data: < ÀüÂö > 18 C0 FC C2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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