Task 38621354
| Name | CDK2_A03_A13_r0_4-QUICO_ATM_OpenFF_CDK2-1-6-RND1330_0 |
| Workunit | 31572235 |
| Created | 20 Apr 2026, 9:06:08 UTC |
| Sent | 20 Apr 2026, 9:06:13 UTC |
| Report deadline | 25 Apr 2026, 9:06:13 UTC |
| Received | 20 Apr 2026, 15:39:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647893 |
| Run time | 6 hours 32 min 20 sec |
| CPU time | 6 hours 21 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,119.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.48 MB |
| Peak swap size | 11.52 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:07:07 (6660): wrapper (7.9.26016): starting
05:07:07 (6660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
05:07:08 (6660): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:07:08 (6660): 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
11:38:40 (6660): C:/Windows/system32/cmd.exe exited; CPU time 22911.156250
11:38:40 (6660): 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: 424623569 bytes.
Dumping objects ->
{3835245} normal block at 0x00000288B4A139D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x00000288B4A138F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x00000288B4A13260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x00000288B4A13960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x00000288B2CA46F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x00000288B49851F0, 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) : {3835157} normal block at 0x00000288B2C9DB00, 8 bytes long.
Data: < ³ > 00 00 0C B3 88 02 00 00
{3833959} normal block at 0x00000288B2C9D470, 8 bytes long.
Data: <`ÖȲ > 60 D6 C8 B2 88 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000288B2C91C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000288B2C8F720, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000288B2CA5D00, 16 bytes long.
Data: <èeʲ > E8 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000288B2CA5CB0, 16 bytes long.
Data: <Àeʲ > C0 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000288B2CA0A10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000288B2CA5490, 16 bytes long.
Data: < eʲ > 98 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000288B2CA53A0, 16 bytes long.
Data: <peʲ > 70 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000288B2CA5FD0, 16 bytes long.
Data: <Heʲ > 48 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000288B2CA6020, 16 bytes long.
Data: < eʲ > 20 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000288B2CA48B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000288B2CA58A0, 16 bytes long.
Data: < ɲ > 88 00 C9 B2 88 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000288B2CA0DD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000288B2CA5350, 16 bytes long.
Data: <` ɲ > 60 00 C9 B2 88 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000288B2CA5710, 16 bytes long.
Data: <8 ɲ > 38 00 C9 B2 88 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000288B2CA6110, 16 bytes long.
Data: < ɲ > 10 00 C9 B2 88 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000288B2CA5800, 16 bytes long.
Data: <èÿȲ > E8 FF C8 B2 88 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000288B2CA5E90, 16 bytes long.
Data: <ÀÿȲ > C0 FF C8 B2 88 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000288B2CA55D0, 16 bytes long.
Data: < ÿȲ > 98 FF C8 B2 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000288B2CA0D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000288B2CA6070, 16 bytes long.
Data: <pÿȲ > 70 FF C8 B2 88 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000288B2C8FF70, 320 bytes long.
Data: <p`ʲ p ʲ > 70 60 CA B2 88 02 00 00 70 0D CA B2 88 02 00 00
{275} normal block at 0x00000288B2CA5AD0, 16 bytes long.
Data: < eʲ > 00 65 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000288B2CA6250, 16 bytes long.
Data: <Ødʲ > D8 64 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000288B2CA0C50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000288B2CA5A80, 16 bytes long.
Data: <°dʲ > B0 64 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000288B2CA08F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000288B2CA6160, 16 bytes long.
Data: <øcʲ > F8 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000288B2CA57B0, 16 bytes long.
Data: <Ðcʲ > D0 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000288B2CA5940, 16 bytes long.
Data: <¨cʲ > A8 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000288B2CA61B0, 16 bytes long.
Data: < cʲ > 80 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000288B2CA5C60, 16 bytes long.
Data: <Xcʲ > 58 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000288B2CA5C10, 16 bytes long.
Data: <0cʲ > 30 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000288B2CA6200, 16 bytes long.
Data: <pJʲ > 70 4A CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000288B2CA4A70, 40 bytes long.
Data: < bʲ ðQ ´ > 00 62 CA B2 88 02 00 00 F0 51 98 B4 88 02 00 00
{261} normal block at 0x00000288B2CA53F0, 16 bytes long.
Data: < cʲ > 10 63 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000288B2CA5990, 16 bytes long.
Data: <èbʲ > E8 62 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000288B2CA07D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000288B2CA60C0, 16 bytes long.
Data: <Àbʲ > C0 62 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000288B2CA62C0, 992 bytes long.
Data: <À`ʲ Рʲ > C0 60 CA B2 88 02 00 00 D0 07 CA B2 88 02 00 00
{93} normal block at 0x00000288B2CA0B30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000288B2C9D1A0, 16 bytes long.
Data: < Iʲ > 20 49 CA B2 88 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000288B2CA4920, 40 bytes long.
Data: < Ñɲ 0 ʲ > A0 D1 C9 B2 88 02 00 00 30 0B CA B2 88 02 00 00
{70} normal block at 0x00000288B2C9D3D0, 16 bytes long.
Data: < êœN÷ > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000288B2C9D650, 16 bytes long.
Data: <@éœN÷ > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000288B2C9CDE0, 16 bytes long.
Data: <øW N÷ > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000288B2C9D5B0, 16 bytes long.
Data: <ØW N÷ > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000288B2C9D790, 16 bytes long.
Data: <P N÷ > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000288B2C9DA10, 16 bytes long.
Data: <0 N÷ > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000288B2C9D2E0, 16 bytes long.
Data: <à N÷ > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000288B2C9D880, 16 bytes long.
Data: < N÷ > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000288B2C9D330, 16 bytes long.
Data: <p N÷ > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000288B2C9D290, 16 bytes long.
Data: < À—N÷ > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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