Task 38643822
| Name | shp2_A26_A17_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND4188_0 |
| Workunit | 31589864 |
| Created | 7 May 2026, 20:02:26 UTC |
| Sent | 7 May 2026, 20:02:32 UTC |
| Report deadline | 12 May 2026, 20:02:32 UTC |
| Received | 8 May 2026, 16:57:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628467 |
| Run time | 19 hours 2 min 20 sec |
| CPU time | 19 hours 2 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,212.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 922.53 MB |
| Peak swap size | 13.22 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
14:34:46 (6500): wrapper (7.9.26016): starting
14:34:46 (6500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
14:34:52 (6500): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:34:52 (6500): 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\2\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\2\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
09:56:36 (6500): C:/Windows/system32/cmd.exe exited; CPU time 68540.656250
09:56:36 (6500): 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: 838564909 bytes.
Dumping objects ->
{3835310} normal block at 0x00000280C3B6CB20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x00000280C1EC4CF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x00000280C1EC4C80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x00000280C1EC4820, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x00000280C1EC4C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x00000280C3BB9D50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000280C3BCEE10, 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) : {3835221} normal block at 0x00000280C1EBA470, 8 bytes long.
Data: < çÁ > 00 00 E7 C1 80 02 00 00
{3834573} normal block at 0x00000280C3BCE310, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000280C1EBA420, 8 bytes long.
Data: <`>ìÁ > 60 3E EC C1 80 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000280C1EC0F90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000280C1EAEA00, 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 0x00000280C1EC5AC0, 16 bytes long.
Data: <èdìÁ > E8 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000280C1EC55C0, 16 bytes long.
Data: <ÀdìÁ > C0 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000280C1EBFD20, 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 0x00000280C1EC5660, 16 bytes long.
Data: < dìÁ > 98 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000280C1EC5250, 16 bytes long.
Data: <pdìÁ > 70 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000280C1EC5E80, 16 bytes long.
Data: <HdìÁ > 48 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000280C1EC54D0, 16 bytes long.
Data: < dìÁ > 20 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000280C1EC4890, 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 0x00000280C1EC5A20, 16 bytes long.
Data: <ÈŽëÁ > C8 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000280C1EBF9C0, 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 0x00000280C1EC60B0, 16 bytes long.
Data: < ŽëÁ > A0 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000280C1EC5A70, 16 bytes long.
Data: <xŽëÁ > 78 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000280C1EC5390, 16 bytes long.
Data: <PŽëÁ > 50 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000280C1EC5CF0, 16 bytes long.
Data: <(ŽëÁ > 28 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000280C1EC5980, 16 bytes long.
Data: < ŽëÁ > 00 8E EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000280C1EC5520, 16 bytes long.
Data: <Ø ëÁ > D8 8D EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000280C1EBFF60, 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 0x00000280C1EC5340, 16 bytes long.
Data: <° ëÁ > B0 8D EB C1 80 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000280C1EB8DB0, 320 bytes long.
Data: <@SìÁ `ÿëÁ > 40 53 EC C1 80 02 00 00 60 FF EB C1 80 02 00 00
{275} normal block at 0x00000280C1EC58E0, 16 bytes long.
Data: < dìÁ > 00 64 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000280C1EC5D40, 16 bytes long.
Data: <ØcìÁ > D8 63 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000280C1EC0380, 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 0x00000280C1EC5890, 16 bytes long.
Data: <°cìÁ > B0 63 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000280C1EBF8A0, 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 0x00000280C1EC59D0, 16 bytes long.
Data: <øbìÁ > F8 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000280C1EC5700, 16 bytes long.
Data: <ÐbìÁ > D0 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000280C1EC56B0, 16 bytes long.
Data: <¨bìÁ > A8 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000280C1EC6060, 16 bytes long.
Data: < bìÁ > 80 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000280C1EC5C50, 16 bytes long.
Data: <XbìÁ > 58 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000280C1EC5B10, 16 bytes long.
Data: <0bìÁ > 30 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000280C1EC5610, 16 bytes long.
Data: < KìÁ > A0 4B EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000280C1EC4BA0, 40 bytes long.
Data: < VìÁ P »Ã > 10 56 EC C1 80 02 00 00 50 9D BB C3 80 02 00 00
{261} normal block at 0x00000280C1EC5CA0, 16 bytes long.
Data: < bìÁ > 10 62 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000280C1EC5200, 16 bytes long.
Data: <èaìÁ > E8 61 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000280C1EBF780, 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 0x00000280C1EC5930, 16 bytes long.
Data: <ÀaìÁ > C0 61 EC C1 80 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000280C1EC61C0, 992 bytes long.
Data: <0YìÁ ÷ëÁ > 30 59 EC C1 80 02 00 00 80 F7 EB C1 80 02 00 00
{93} normal block at 0x00000280C1EC0500, 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 0x00000280C1EBAEC0, 16 bytes long.
Data: < ÁêÁ > 00 C1 EA C1 80 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000280C1EAC100, 40 bytes long.
Data: <À®ëÁ ìÁ > C0 AE EB C1 80 02 00 00 00 05 EC C1 80 02 00 00
{70} normal block at 0x00000280C1EBA1A0, 16 bytes long.
Data: < êr´ö > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000280C1EBA880, 16 bytes long.
Data: <@ér´ö > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000280C1EBA970, 16 bytes long.
Data: <øWo´ö > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000280C1EBA010, 16 bytes long.
Data: <ØWo´ö > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000280C1EBA560, 16 bytes long.
Data: <P o´ö > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000280C1EBA830, 16 bytes long.
Data: <0 o´ö > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000280C1EBA2E0, 16 bytes long.
Data: <à o´ö > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000280C1EBAF10, 16 bytes long.
Data: < o´ö > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000280C1EBA290, 16 bytes long.
Data: <p o´ö > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000280C1EBA240, 16 bytes long.
Data: < Àm´ö > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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