Task 38625391
| Name | p38_2_A07_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND3170_0 |
| Workunit | 31575614 |
| Created | 23 Apr 2026, 15:58:33 UTC |
| Sent | 23 Apr 2026, 15:58:37 UTC |
| Report deadline | 28 Apr 2026, 15:58:37 UTC |
| Received | 24 Apr 2026, 0:14:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637469 |
| Run time | 2 hours 34 min 28 sec |
| CPU time | 2 hours 34 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 668.34 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:41:23 (11204): wrapper (7.9.26016): starting
23:41:23 (11204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
23:41:24 (11204): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:41:24 (11204): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
02:13:26 (11204): C:/Windows/system32/cmd.exe exited; CPU time 9268.125000
02:13:26 (11204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 184694157 bytes.
Dumping objects ->
{3835638} normal block at 0x000001B5DED907C0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000001B5DED91240, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x000001B5DCFB5230, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x000001B5DCFB5070, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x000001B5DCFB5000, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x000001B5DEE04FE0, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x000001B5DEE18B40, 195 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) : {3835549} normal block at 0x000001B5DCFAD390, 8 bytes long.
Data: < ôܵ > 00 00 F4 DC B5 01 00 00
{3834728} normal block at 0x000001B5DEE18440, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001B5DCFADB10, 8 bytes long.
Data: < ªáÞµ > A0 AA E1 DE B5 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B5DCFA1500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B5DCFA2890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001B5DCFB6690, 16 bytes long.
Data: <Xlûܵ > 58 6C FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5DCFB6370, 16 bytes long.
Data: <0lûܵ > 30 6C FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B5DCFAF9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001B5DCFB5D80, 16 bytes long.
Data: < lûܵ > 08 6C FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5DCFB5AB0, 16 bytes long.
Data: <àkûܵ > E0 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5DCFB6730, 16 bytes long.
Data: <¸kûܵ > B8 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5DCFB5A10, 16 bytes long.
Data: < kûܵ > 90 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5DCFB53F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001B5DCFB6320, 16 bytes long.
Data: <èôùܵ > E8 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B5DCFAFE00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001B5DCFB5970, 16 bytes long.
Data: <Àôùܵ > C0 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5DCFB5BF0, 16 bytes long.
Data: < ôùܵ > 98 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5DCFB6460, 16 bytes long.
Data: <pôùܵ > 70 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5DCFB5D30, 16 bytes long.
Data: <Hôùܵ > 48 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5DCFB62D0, 16 bytes long.
Data: < ôùܵ > 20 F4 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5DCFB5A60, 16 bytes long.
Data: <øóùܵ > F8 F3 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B5DCFB0040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001B5DCFB6230, 16 bytes long.
Data: <Ðóùܵ > D0 F3 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B5DCF9F3D0, 320 bytes long.
Data: <0bûܵ @ ûܵ > 30 62 FB DC B5 01 00 00 40 00 FB DC B5 01 00 00
{272} normal block at 0x000001B5DCFB5FB0, 16 bytes long.
Data: <pkûܵ > 70 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5DCFB60F0, 16 bytes long.
Data: <Hkûܵ > 48 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B5DCFB0580, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001B5DCFB6140, 16 bytes long.
Data: < kûܵ > 20 6B FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B5DCFAFD40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001B5DCFB63C0, 16 bytes long.
Data: <hjûܵ > 68 6A FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5DCFB6050, 16 bytes long.
Data: <@jûܵ > 40 6A FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5DCFB60A0, 16 bytes long.
Data: < jûܵ > 18 6A FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5DCFB6280, 16 bytes long.
Data: <ðiûܵ > F0 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5DCFB6000, 16 bytes long.
Data: <Èiûܵ > C8 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B5DCFB6640, 16 bytes long.
Data: < iûܵ > A0 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5DCFB6550, 16 bytes long.
Data: < Sûܵ > 80 53 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B5DCFB5380, 40 bytes long.
Data: <Peûܵ àOàÞµ > 50 65 FB DC B5 01 00 00 E0 4F E0 DE B5 01 00 00
{258} normal block at 0x000001B5DCFB61E0, 16 bytes long.
Data: < iûܵ > 80 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5DCFB5BA0, 16 bytes long.
Data: <Xiûܵ > 58 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B5DCFB00A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001B5DCFB6410, 16 bytes long.
Data: <0iûܵ > 30 69 FB DC B5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B5DCFB6930, 992 bytes long.
Data: < dûܵ   ûܵ > 10 64 FB DC B5 01 00 00 A0 00 FB DC B5 01 00 00
{90} normal block at 0x000001B5DCFB0220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001B5DCFAD7A0, 16 bytes long.
Data: <ðáùܵ > F0 E1 F9 DC B5 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B5DCF9E1F0, 40 bytes long.
Data: < ×úܵ ûܵ > A0 D7 FA DC B5 01 00 00 20 02 FB DC B5 01 00 00
{67} normal block at 0x000001B5DCFAE290, 16 bytes long.
Data: < ê!åö > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5DCFADFC0, 16 bytes long.
Data: <@é!åö > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5DCFAE010, 16 bytes long.
Data: <øW åö > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5DCFADDE0, 16 bytes long.
Data: <ØW åö > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5DCFAE150, 16 bytes long.
Data: <P åö > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5DCFADA20, 16 bytes long.
Data: <0 åö > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5DCFAD750, 16 bytes long.
Data: <à åö > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5DCFAD8E0, 16 bytes long.
Data: < åö > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5DCFAD5C0, 16 bytes long.
Data: <p åö > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B5DCFADBB0, 16 bytes long.
Data: < À åö > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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