Task 38620442
| Name | CDK2_A03_A13_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0045_1 |
| Workunit | 31560727 |
| Created | 19 Apr 2026, 8:34:51 UTC |
| Sent | 19 Apr 2026, 8:34:53 UTC |
| Report deadline | 24 Apr 2026, 8:34:53 UTC |
| Received | 19 Apr 2026, 14:00:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649098 |
| Run time | 3 hours 22 min 7 sec |
| CPU time | 2 hours 52 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 91,069.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 837.82 MB |
| Peak swap size | 19.34 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:39:04 (29988): wrapper (7.9.26016): starting
12:39:04 (29988): 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
12:39:06 (29988): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:39:06 (29988): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:00:28 (29988): C:/Windows/system32/cmd.exe exited; CPU time 10329.046875
16:00:28 (29988): 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: 191604057 bytes.
Dumping objects ->
{3835250} normal block at 0x000001E5181A7F20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001E5181A80E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001E5181A8070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001E5181A8930, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001E5162F02F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001E5181B58F0, 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) : {3835162} normal block at 0x000001E5162ED450, 8 bytes long.
Data: < v å > 00 00 76 16 E5 01 00 00
{3833959} normal block at 0x000001E5162ECE60, 8 bytes long.
Data: <°ß å > B0 DF 0C 18 E5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E5162E1D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E5162DF540, 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 0x000001E5162F6010, 16 bytes long.
Data: <hg/ å > 68 67 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E5162F5FC0, 16 bytes long.
Data: <@g/ å > 40 67 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E5162F1140, 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 0x000001E5162F5E30, 16 bytes long.
Data: < g/ å > 18 67 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E5162F61A0, 16 bytes long.
Data: <ðf/ å > F0 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E5162F5DE0, 16 bytes long.
Data: <Èf/ å > C8 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E5162F5CA0, 16 bytes long.
Data: < f/ å > A0 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E5162F01A0, 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 0x000001E5162F5C50, 16 bytes long.
Data: < S/ å > 18 53 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E5162F15C0, 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 0x000001E5162F5F20, 16 bytes long.
Data: <ðR/ å > F0 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E5162F5ED0, 16 bytes long.
Data: <ÈR/ å > C8 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E5162F5C00, 16 bytes long.
Data: < R/ å > A0 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E5162F5D90, 16 bytes long.
Data: <xR/ å > 78 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E5162F63D0, 16 bytes long.
Data: <PR/ å > 50 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E5162F5D40, 16 bytes long.
Data: <(R/ å > 28 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E5162F0EA0, 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 0x000001E5162F6380, 16 bytes long.
Data: < R/ å > 00 52 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E5162F5200, 320 bytes long.
Data: < c/ å   / å > 80 63 2F 16 E5 01 00 00 A0 0E 2F 16 E5 01 00 00
{275} normal block at 0x000001E5162F56B0, 16 bytes long.
Data: < f/ å > 80 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E5162F6290, 16 bytes long.
Data: <Xf/ å > 58 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E5162F1320, 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 0x000001E5162F5610, 16 bytes long.
Data: <0f/ å > 30 66 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E5162F1440, 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 0x000001E5162F5BB0, 16 bytes long.
Data: <xe/ å > 78 65 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E5162F5CF0, 16 bytes long.
Data: <Pe/ å > 50 65 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E5162F5840, 16 bytes long.
Data: <(e/ å > 28 65 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E5162F5520, 16 bytes long.
Data: < e/ å > 00 65 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E5162F60B0, 16 bytes long.
Data: <Ød/ å > D8 64 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E5162F5660, 16 bytes long.
Data: <°d/ å > B0 64 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E5162F6330, 16 bytes long.
Data: <àÿ. å > E0 FF 2E 16 E5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E5162EFFE0, 40 bytes long.
Data: <0c/ å ðX å > 30 63 2F 16 E5 01 00 00 F0 58 1B 18 E5 01 00 00
{261} normal block at 0x000001E5162F5B60, 16 bytes long.
Data: < d/ å > 90 64 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E5162F5F70, 16 bytes long.
Data: <hd/ å > 68 64 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E5162F0FC0, 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 0x000001E5162F6150, 16 bytes long.
Data: <@d/ å > 40 64 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E5162F6440, 992 bytes long.
Data: <Pa/ å À / å > 50 61 2F 16 E5 01 00 00 C0 0F 2F 16 E5 01 00 00
{93} normal block at 0x000001E5162F17A0, 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 0x000001E5162ED630, 16 bytes long.
Data: <p / å > 70 06 2F 16 E5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E5162F0670, 40 bytes long.
Data: <0Ö. å   / å > 30 D6 2E 16 E5 01 00 00 A0 17 2F 16 E5 01 00 00
{70} normal block at 0x000001E5162ED310, 16 bytes long.
Data: < êÍ ÷ > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E5162EDD60, 16 bytes long.
Data: <@éÍ ÷ > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E5162ED9F0, 16 bytes long.
Data: <øWÊ ÷ > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E5162EDBD0, 16 bytes long.
Data: <ØWÊ ÷ > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E5162ED5E0, 16 bytes long.
Data: <P Ê ÷ > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E5162ED0E0, 16 bytes long.
Data: <0 Ê ÷ > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E5162ED2C0, 16 bytes long.
Data: <à Ê ÷ > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E5162EDDB0, 16 bytes long.
Data: < Ê ÷ > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E5162EDD10, 16 bytes long.
Data: <p Ê ÷ > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E5162ED590, 16 bytes long.
Data: < ÀÈ ÷ > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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