Task 38639949
| Name | shp2_A20_A03_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND9092_0 |
| Workunit | 31587417 |
| Created | 1 May 2026, 4:29:17 UTC |
| Sent | 1 May 2026, 4:29:33 UTC |
| Report deadline | 6 May 2026, 4:29:33 UTC |
| Received | 2 May 2026, 3:31:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642071 |
| Run time | 10 hours 19 min 18 sec |
| CPU time | 10 hours 19 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,880.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 818.82 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 4.29 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:30:47 (22872): wrapper (7.9.26016): starting
06:30:47 (22872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001D9A10EDAF0, 8 bytes long.
Data: < [ > 00 00 5B A1 D9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D9A2F245B0, 1080 bytes long.
Data: < U > A0 55 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D9A10E1520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:06:03 (20064): wrapper (7.9.26016): starting
19:06:03 (20064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
19:06:05 (20064): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:05 (20064): 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\14\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\14\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
05:30:57 (20064): C:/Windows/system32/cmd.exe exited; CPU time 37158.796875
05:30:57 (20064): 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: 656739917 bytes.
Dumping objects ->
{3850007} normal block at 0x000001C040771310, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849996} normal block at 0x000001C03EB25170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849985} normal block at 0x000001C03EB24F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849974} normal block at 0x000001C03EB25090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849963} normal block at 0x000001C03EB25330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849932} normal block at 0x000001C0407EBA70, 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) : {3849919} normal block at 0x000001C03EB1DB80, 8 bytes long.
Data: < û>À > 00 00 FB 3E C0 01 00 00
{3848641} normal block at 0x000001C03EB1DE50, 8 bytes long.
Data: <°Ù°>À > B0 D9 B0 3E C0 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C03EB10B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C03EB12790, 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 0x000001C03EB26100, 16 bytes long.
Data: <Xm >À > 58 6D B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C03EB26600, 16 bytes long.
Data: <0m >À > 30 6D B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C03EB1F770, 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 0x000001C03EB25C50, 16 bytes long.
Data: < m >À > 08 6D B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C03EB265B0, 16 bytes long.
Data: <àl >À > E0 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C03EB25ED0, 16 bytes long.
Data: <¸l >À > B8 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C03EB25CF0, 16 bytes long.
Data: < l >À > 90 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C03EB25480, 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 0x000001C03EB25C00, 16 bytes long.
Data: < õ°>À > 08 F5 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C03EB1FAD0, 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 0x000001C03EB26790, 16 bytes long.
Data: <àô°>À > E0 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C03EB26560, 16 bytes long.
Data: <¸ô°>À > B8 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C03EB262E0, 16 bytes long.
Data: < ô°>À > 90 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C03EB25A70, 16 bytes long.
Data: <hô°>À > 68 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C03EB269C0, 16 bytes long.
Data: <@ô°>À > 40 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C03EB26290, 16 bytes long.
Data: < ô°>À > 18 F4 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C03EB1F890, 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 0x000001C03EB26970, 16 bytes long.
Data: <ðó°>À > F0 F3 B0 3E C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C03EB0F3F0, 320 bytes long.
Data: <pi >À ø±>À > 70 69 B2 3E C0 01 00 00 90 F8 B1 3E C0 01 00 00
{275} normal block at 0x000001C03EB25E80, 16 bytes long.
Data: <pl >À > 70 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C03EB26330, 16 bytes long.
Data: <Hl >À > 48 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C03EB203D0, 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 0x000001C03EB26510, 16 bytes long.
Data: < l >À > 20 6C B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C03EB1F9B0, 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 0x000001C03EB26650, 16 bytes long.
Data: <hk >À > 68 6B B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C03EB26060, 16 bytes long.
Data: <@k >À > 40 6B B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C03EB267E0, 16 bytes long.
Data: < k >À > 18 6B B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C03EB26920, 16 bytes long.
Data: <ðj >À > F0 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C03EB25BB0, 16 bytes long.
Data: <Èj >À > C8 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C03EB25B60, 16 bytes long.
Data: < j >À > A0 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C03EB25FC0, 16 bytes long.
Data: <°O >À > B0 4F B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C03EB24FB0, 40 bytes long.
Data: <À_ >À pº~@À > C0 5F B2 3E C0 01 00 00 70 BA 7E 40 C0 01 00 00
{261} normal block at 0x000001C03EB26240, 16 bytes long.
Data: < j >À > 80 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C03EB266A0, 16 bytes long.
Data: <Xj >À > 58 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C03EB20550, 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 0x000001C03EB26830, 16 bytes long.
Data: <0j >À > 30 6A B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C03EB26A30, 992 bytes long.
Data: <0h >À P >À > 30 68 B2 3E C0 01 00 00 50 05 B2 3E C0 01 00 00
{93} normal block at 0x000001C03EB1FA70, 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 0x000001C03EB1D590, 16 bytes long.
Data: <à >À > E0 0E B2 3E C0 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C03EB20EE0, 40 bytes long.
Data: < Õ±>À pú±>À > 90 D5 B1 3E C0 01 00 00 70 FA B1 3E C0 01 00 00
{70} normal block at 0x000001C03EB1D400, 16 bytes long.
Data: < êð ÷ > 80 EA F0 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C03EB1E170, 16 bytes long.
Data: <@éð ÷ > 40 E9 F0 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C03EB1E260, 16 bytes long.
Data: <øWí ÷ > F8 57 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C03EB1D5E0, 16 bytes long.
Data: <ØWí ÷ > D8 57 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C03EB1D900, 16 bytes long.
Data: <P í ÷ > 50 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C03EB1DE00, 16 bytes long.
Data: <0 í ÷ > 30 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C03EB1E210, 16 bytes long.
Data: <à í ÷ > E0 02 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C03EB1DCC0, 16 bytes long.
Data: < í ÷ > 10 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C03EB1DC70, 16 bytes long.
Data: <p í ÷ > 70 04 ED 02 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C03EB1DFE0, 16 bytes long.
Data: < Àë ÷ > 18 C0 EB 02 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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