Task 38623571
| Name | hif2a_2_A39_A30_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND6361_0 |
| Workunit | 31574161 |
| Created | 21 Apr 2026, 16:33:17 UTC |
| Sent | 21 Apr 2026, 16:33:19 UTC |
| Report deadline | 26 Apr 2026, 16:33:19 UTC |
| Received | 21 Apr 2026, 20:03:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 3 hours 29 min 45 sec |
| CPU time | 3 hours 25 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.41 MB |
| Peak swap size | 6.39 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:34:34 (21476): wrapper (7.9.26016): starting
09:34:34 (21476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
09:34:35 (21476): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:34:35 (21476): 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\4\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\4\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
13:03:13 (21476): C:/Windows/system32/cmd.exe exited; CPU time 12336.734375
13:03:13 (21476): 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: 247251257 bytes.
Dumping objects ->
{3835199} normal block at 0x0000026F3FA0CB20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x0000026F3FA0CC70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x0000026F3FA0C8F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x0000026F3DEA4F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x0000026F3DEA4D40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x0000026F3FA5A580, 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) : {3835111} normal block at 0x0000026F3DE9DE10, 8 bytes long.
Data: < 3>o > 00 00 33 3E 6F 02 00 00
{3833959} normal block at 0x0000026F3DE9D6E0, 8 bytes long.
Data: < ë÷=o > 80 EB F7 3D 6F 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026F3DE916A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026F3DE91EB0, 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 0x0000026F3DEA5A60, 16 bytes long.
Data: <xjê=o > 78 6A EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026F3DEA6280, 16 bytes long.
Data: <Pjê=o > 50 6A EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026F3DE9FCF0, 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 0x0000026F3DEA6230, 16 bytes long.
Data: <(jê=o > 28 6A EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026F3DEA60F0, 16 bytes long.
Data: < jê=o > 00 6A EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026F3DEA6050, 16 bytes long.
Data: <Øiê=o > D8 69 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026F3DEA6000, 16 bytes long.
Data: <°iê=o > B0 69 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026F3DEA4F70, 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 0x0000026F3DEA5880, 16 bytes long.
Data: < ôè=o > 08 F4 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026F3DE9FC90, 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 0x0000026F3DEA5AB0, 16 bytes long.
Data: <àóè=o > E0 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026F3DEA5BF0, 16 bytes long.
Data: <¸óè=o > B8 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026F3DEA6190, 16 bytes long.
Data: < óè=o > 90 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026F3DEA5F10, 16 bytes long.
Data: <hóè=o > 68 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026F3DEA6410, 16 bytes long.
Data: <@óè=o > 40 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026F3DEA5EC0, 16 bytes long.
Data: < óè=o > 18 F3 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026F3DE9FF30, 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 0x0000026F3DEA6320, 16 bytes long.
Data: <ðòè=o > F0 F2 E8 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026F3DE8F2F0, 320 bytes long.
Data: < cê=o 0ÿé=o > 20 63 EA 3D 6F 02 00 00 30 FF E9 3D 6F 02 00 00
{275} normal block at 0x0000026F3DEA5FB0, 16 bytes long.
Data: < iê=o > 90 69 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026F3DEA5F60, 16 bytes long.
Data: <hiê=o > 68 69 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026F3DEA03B0, 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 0x0000026F3DEA60A0, 16 bytes long.
Data: <@iê=o > 40 69 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026F3DE9FB10, 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 0x0000026F3DEA6690, 16 bytes long.
Data: < hê=o > 88 68 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026F3DEA5C40, 16 bytes long.
Data: <`hê=o > 60 68 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026F3DEA5E70, 16 bytes long.
Data: <8hê=o > 38 68 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026F3DEA5CE0, 16 bytes long.
Data: < hê=o > 10 68 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026F3DEA63C0, 16 bytes long.
Data: <ègê=o > E8 67 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026F3DEA61E0, 16 bytes long.
Data: <Àgê=o > C0 67 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026F3DEA6640, 16 bytes long.
Data: <°Mê=o > B0 4D EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026F3DEA4DB0, 40 bytes long.
Data: <@fê=o ¥¥?o > 40 66 EA 3D 6F 02 00 00 80 A5 A5 3F 6F 02 00 00
{261} normal block at 0x0000026F3DEA6460, 16 bytes long.
Data: < gê=o > A0 67 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026F3DEA5DD0, 16 bytes long.
Data: <xgê=o > 78 67 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026F3DE9F870, 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 0x0000026F3DEA65F0, 16 bytes long.
Data: <Pgê=o > 50 67 EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026F3DEA6750, 992 bytes long.
Data: <ðeê=o pøé=o > F0 65 EA 3D 6F 02 00 00 70 F8 E9 3D 6F 02 00 00
{93} normal block at 0x0000026F3DE9FBD0, 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 0x0000026F3DE9DC80, 16 bytes long.
Data: <ðKê=o > F0 4B EA 3D 6F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026F3DEA4BF0, 40 bytes long.
Data: < Üé=o Ðûé=o > 80 DC E9 3D 6F 02 00 00 D0 FB E9 3D 6F 02 00 00
{70} normal block at 0x0000026F3DE9D500, 16 bytes long.
Data: < ês•÷ > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026F3DE9DB40, 16 bytes long.
Data: <@és•÷ > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026F3DE9E040, 16 bytes long.
Data: <øWp•÷ > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026F3DE9DC30, 16 bytes long.
Data: <ØWp•÷ > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026F3DE9D960, 16 bytes long.
Data: <P p•÷ > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026F3DE9D4B0, 16 bytes long.
Data: <0 p•÷ > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026F3DE9DAA0, 16 bytes long.
Data: <à p•÷ > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026F3DE9DAF0, 16 bytes long.
Data: < p•÷ > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026F3DE9D280, 16 bytes long.
Data: <p p•÷ > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026F3DE9D410, 16 bytes long.
Data: < Àn•÷ > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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