Task 38620176
| Name | p38_A19_A31_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND5613_0 |
| Workunit | 31571437 |
| Created | 19 Apr 2026, 6:16:33 UTC |
| Sent | 19 Apr 2026, 6:16:38 UTC |
| Report deadline | 24 Apr 2026, 6:16:38 UTC |
| Received | 22 Apr 2026, 8:32:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 14 hours 46 min 5 sec |
| CPU time | 12 hours 53 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 8.43 GB |
| Peak swap size | 12.88 GB |
| Peak disk usage | 4.19 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
22:04:00 (42136): wrapper (7.9.26016): starting
22:04:00 (42136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
22:04:03 (42136): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:03 (42136): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\6\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 'D:\BOINCproject\slots\6\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.
14:28:28 (28684): wrapper (7.9.26016): starting
14:28:28 (28684): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ D:\BOINCproject\slots\6\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:15:04 (28684): C:/Windows/system32/cmd.exe exited; CPU time 5732.765625
16:15:04 (28684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 117531681 bytes.
Dumping objects ->
{3850367} normal block at 0x00000267804B97D0, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850356} normal block at 0x0000026780476C80, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850345} normal block at 0x00000267804766E0, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3850334} normal block at 0x0000026780477220, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850323} normal block at 0x0000026780477040, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3850292} normal block at 0x00000267804BA250, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3850279} normal block at 0x00000267FE1904D0, 8 bytes long.
Data: < g > 00 00 14 FE 67 02 00 00
{3848784} normal block at 0x00000267FE190F20, 8 bytes long.
Data: < H g > 20 C0 48 80 67 02 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000267FE188320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000267FE1865A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x00000267FE19BDF0, 16 bytes long.
Data: < g > 88 D0 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000267FE19C0C0, 16 bytes long.
Data: <` g > 60 D0 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000267FE195240, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x00000267FE19CB10, 16 bytes long.
Data: <8 g > 38 D0 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000267FE19CAC0, 16 bytes long.
Data: < g > 10 D0 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000267FE19C8E0, 16 bytes long.
Data: < g > E8 CF 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000267FE19C890, 16 bytes long.
Data: < g > C0 CF 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000267FE198520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x00000267FE19C070, 16 bytes long.
Data: < g > D8 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000267FE195F60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x00000267FE19C840, 16 bytes long.
Data: < g > B0 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000267FE19C7F0, 16 bytes long.
Data: < g > 88 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000267FE19C020, 16 bytes long.
Data: <` g > 60 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000267FE19C7A0, 16 bytes long.
Data: <8 g > 38 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000267FE19CC00, 16 bytes long.
Data: < g > 10 F9 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000267FE19CA70, 16 bytes long.
Data: < g > E8 F8 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000267FE196020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x00000267FE19C390, 16 bytes long.
Data: < g > C0 F8 17 FE 67 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000267FE17F8C0, 320 bytes long.
Data: < g ` g > 90 C3 19 FE 67 02 00 00 20 60 19 FE 67 02 00 00
{287} normal block at 0x00000267FE19CCF0, 16 bytes long.
Data: < g > A0 CF 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000267FE19C1B0, 16 bytes long.
Data: <x g > 78 CF 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000267FE1952A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x00000267FE19C700, 16 bytes long.
Data: <P g > 50 CF 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000267FE195F00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x00000267FE19CCA0, 16 bytes long.
Data: < g > 98 CE 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000267FE19CA20, 16 bytes long.
Data: <p g > 70 CE 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000267FE19C2A0, 16 bytes long.
Data: <H g > 48 CE 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000267FE19C5C0, 16 bytes long.
Data: < g > 20 CE 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000267FE19C110, 16 bytes long.
Data: < g > F8 CD 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000267FE19CC50, 16 bytes long.
Data: < g > D0 CD 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000267FE19C980, 16 bytes long.
Data: < g > D0 83 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000267FE1983D0, 40 bytes long.
Data: < g P K g > 80 C9 19 FE 67 02 00 00 50 A2 4B 80 67 02 00 00
{273} normal block at 0x00000267FE19CB60, 16 bytes long.
Data: < g > B0 CD 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000267FE19BDA0, 16 bytes long.
Data: < g > 88 CD 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000267FE195CC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x00000267FE19C610, 16 bytes long.
Data: <` g > 60 CD 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000267FE19CD60, 992 bytes long.
Data: < g \ g > 10 C6 19 FE 67 02 00 00 C0 5C 19 FE 67 02 00 00
{105} normal block at 0x00000267FE195420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x00000267FE190ED0, 16 bytes long.
Data: <P g > 50 80 19 FE 67 02 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x00000267FE198050, 40 bytes long.
Data: < g T g > D0 0E 19 FE 67 02 00 00 20 54 19 FE 67 02 00 00
{80} normal block at 0x00000267FE190570, 16 bytes long.
Data: < > 80 EA 87 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000267FE190200, 16 bytes long.
Data: <@ > 40 E9 87 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000267FE1902F0, 16 bytes long.
Data: < W > F8 57 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000267FE190890, 16 bytes long.
Data: < W > D8 57 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000267FE190430, 16 bytes long.
Data: <P > 50 04 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000267FE190D40, 16 bytes long.
Data: <0 > 30 04 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000267FE190520, 16 bytes long.
Data: < > E0 02 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000267FE190CA0, 16 bytes long.
Data: < > 10 04 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000267FE190020, 16 bytes long.
Data: <p > 70 04 84 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000267FE1902A0, 16 bytes long.
Data: < > 18 C0 82 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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