Task 38622424
| Name | p38_A31_A33_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND5439_3 |
| Workunit | 31571803 |
| Created | 20 Apr 2026, 17:53:41 UTC |
| Sent | 20 Apr 2026, 17:53:47 UTC |
| Report deadline | 25 Apr 2026, 17:53:47 UTC |
| Received | 21 Apr 2026, 7:35:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631341 |
| Run time | 4 hours 55 min 32 sec |
| CPU time | 4 hours 55 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,151.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.54 MB |
| Peak swap size | 14.41 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:54:44 (33696): wrapper (7.9.26016): starting
04:54:44 (33696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
04:54:46 (33696): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:54:46 (33696): 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_GPUGRID\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_GPUGRID\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
09:35:06 (33696): C:/Windows/system32/cmd.exe exited; CPU time 17732.109375
09:35:06 (33696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 247627507 bytes.
Dumping objects ->
{3835304} normal block at 0x000002621994B960, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x0000026217AF54E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x0000026217AF5630, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x0000026217AF5940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x0000026217AF5390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x000002621994AB60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x0000026217B1A170, 180 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) : {3835215} normal block at 0x0000026217AEE310, 8 bytes long.
Data: < © b > 00 00 A9 17 62 02 00 00
{3834590} normal block at 0x0000026217B19DB0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000026217AEDD20, 8 bytes long.
Data: <ÀOš b > C0 4F 9A 19 62 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026217AE1950, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026217AE20B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000026217AF6980, 16 bytes long.
Data: < r¯ b > 18 72 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026217AF67F0, 16 bytes long.
Data: <ðq¯ b > F0 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026217AF0560, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000026217AF6430, 16 bytes long.
Data: <Èq¯ b > C8 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026217AF63E0, 16 bytes long.
Data: < q¯ b > A0 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026217AF6340, 16 bytes long.
Data: <xq¯ b > 78 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026217AF6CA0, 16 bytes long.
Data: <Pq¯ b > 50 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026217AF5780, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000026217AF6B60, 16 bytes long.
Data: <xÈ­ b > 78 C8 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026217AEF900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000026217AF6D90, 16 bytes long.
Data: <PÈ­ b > 50 C8 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026217AF6660, 16 bytes long.
Data: <(È­ b > 28 C8 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026217AF6CF0, 16 bytes long.
Data: < È­ b > 00 C8 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026217AF60C0, 16 bytes long.
Data: <ØÇ­ b > D8 C7 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026217AF6700, 16 bytes long.
Data: <°Ç­ b > B0 C7 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026217AF62F0, 16 bytes long.
Data: < Ç­ b > 88 C7 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026217AF0200, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000026217AF6A70, 16 bytes long.
Data: <`Ç­ b > 60 C7 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026217ADC760, 320 bytes long.
Data: <pj¯ b ¯ b > 70 6A AF 17 62 02 00 00 00 02 AF 17 62 02 00 00
{274} normal block at 0x0000026217AF6E80, 16 bytes long.
Data: <0q¯ b > 30 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026217AF6C00, 16 bytes long.
Data: < q¯ b > 08 71 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026217AEFAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000026217AF6160, 16 bytes long.
Data: <àp¯ b > E0 70 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026217AF0140, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000026217AF6200, 16 bytes long.
Data: <(p¯ b > 28 70 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026217AF66B0, 16 bytes long.
Data: < p¯ b > 00 70 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026217AF6E30, 16 bytes long.
Data: <Øo¯ b > D8 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026217AF6110, 16 bytes long.
Data: <°o¯ b > B0 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026217AF6020, 16 bytes long.
Data: < o¯ b > 88 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026217AF6390, 16 bytes long.
Data: <`o¯ b > 60 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026217AF6250, 16 bytes long.
Data: < W¯ b > 10 57 AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026217AF5710, 40 bytes long.
Data: <Pb¯ b `«” b > 50 62 AF 17 62 02 00 00 60 AB 94 19 62 02 00 00
{260} normal block at 0x0000026217AF5F80, 16 bytes long.
Data: <@o¯ b > 40 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026217AF62A0, 16 bytes long.
Data: < o¯ b > 18 6F AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026217AF01A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000026217AF6D40, 16 bytes long.
Data: <ðn¯ b > F0 6E AF 17 62 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026217AF6EF0, 992 bytes long.
Data: <@m¯ b   ¯ b > 40 6D AF 17 62 02 00 00 A0 01 AF 17 62 02 00 00
{92} normal block at 0x0000026217AF0500, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000026217AED730, 16 bytes long.
Data: <ðð­ b > F0 F0 AD 17 62 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000026217ADF0F0, 40 bytes long.
Data: <0×® b ¯ b > 30 D7 AE 17 62 02 00 00 00 05 AF 17 62 02 00 00
{69} normal block at 0x0000026217AED5F0, 16 bytes long.
Data: < ê µö > 80 EA 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026217AEDDC0, 16 bytes long.
Data: <@é µö > 40 E9 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026217AED820, 16 bytes long.
Data: <øW µö > F8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026217AEDB90, 16 bytes long.
Data: <ØW µö > D8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026217AEE4A0, 16 bytes long.
Data: <P µö > 50 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026217AEDAA0, 16 bytes long.
Data: <0 µö > 30 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026217AEDF00, 16 bytes long.
Data: <à µö > E0 02 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026217AEE220, 16 bytes long.
Data: < µö > 10 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026217AEDF50, 16 bytes long.
Data: <p µö > 70 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026217AEE180, 16 bytes long.
Data: < À µö > 18 C0 18 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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