Task 38621266
| Name | p38_2_A08_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND4163_0 |
| Workunit | 31572154 |
| Created | 20 Apr 2026, 8:35:07 UTC |
| Sent | 20 Apr 2026, 8:35:10 UTC |
| Report deadline | 25 Apr 2026, 8:35:10 UTC |
| Received | 20 Apr 2026, 17:02:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609605 |
| Run time | 8 hours 26 min 18 sec |
| CPU time | 8 hours 24 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,683.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.66 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:36:18 (7712): wrapper (7.9.26016): starting
03:36:18 (7712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
03:36:19 (7712): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:36:19 (7712): 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 'D:\BOINC\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 'D:\BOINC\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
12:02:18 (7712): C:/Windows/system32/cmd.exe exited; CPU time 30281.984375
12:02:18 (7712): 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: 509667889 bytes.
Dumping objects ->
{3835521} normal block at 0x000001B444D15870, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835510} normal block at 0x000001B446A00F10, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835499} normal block at 0x000001B446A00A30, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835488} normal block at 0x000001B446A009D0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835477} normal block at 0x000001B446A01150, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835446} normal block at 0x000001B444D15800, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000001B444D0DEE0, 8 bytes long.
Data: < E´ > 00 00 18 45 B4 01 00 00
{3833963} normal block at 0x000001B444D0DBC0, 8 bytes long.
Data: <pÜÏD´ > 70 DC CF 44 B4 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B444D01430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B444D02550, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001B444D16B20, 16 bytes long.
Data: <(rÑD´ > 28 72 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B444D16580, 16 bytes long.
Data: < rÑD´ > 00 72 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B444D107E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001B444D16D00, 16 bytes long.
Data: <ØqÑD´ > D8 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B444D15FE0, 16 bytes long.
Data: <°qÑD´ > B0 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B444D167B0, 16 bytes long.
Data: < qÑD´ > 88 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B444D16CB0, 16 bytes long.
Data: <`qÑD´ > 60 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B444D156B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001B444D16C60, 16 bytes long.
Data: <Ø÷ÏD´ > D8 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B444D0FF40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001B444D16760, 16 bytes long.
Data: <°÷ÏD´ > B0 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B444D164E0, 16 bytes long.
Data: < ÷ÏD´ > 88 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B444D162B0, 16 bytes long.
Data: <`÷ÏD´ > 60 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B444D16440, 16 bytes long.
Data: <8÷ÏD´ > 38 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B444D16AD0, 16 bytes long.
Data: < ÷ÏD´ > 10 F7 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B444D16260, 16 bytes long.
Data: <èöÏD´ > E8 F6 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B444D0FD00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001B444D16DA0, 16 bytes long.
Data: <ÀöÏD´ > C0 F6 CF 44 B4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B444CFF6C0, 320 bytes long.
Data: < mÑD´ ýÐD´ > A0 6D D1 44 B4 01 00 00 00 FD D0 44 B4 01 00 00
{277} normal block at 0x000001B444D16BC0, 16 bytes long.
Data: <@qÑD´ > 40 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B444D160D0, 16 bytes long.
Data: < qÑD´ > 18 71 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B444D10540, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001B444D16A80, 16 bytes long.
Data: <ðpÑD´ > F0 70 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B444D0FEE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001B444D16210, 16 bytes long.
Data: <8pÑD´ > 38 70 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B444D16710, 16 bytes long.
Data: < pÑD´ > 10 70 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B444D163F0, 16 bytes long.
Data: <èoÑD´ > E8 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B444D16A30, 16 bytes long.
Data: <ÀoÑD´ > C0 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B444D16120, 16 bytes long.
Data: < oÑD´ > 98 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B444D16170, 16 bytes long.
Data: <poÑD´ > 70 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B444D168A0, 16 bytes long.
Data: <ÀYÑD´ > C0 59 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B444D159C0, 40 bytes long.
Data: < hÑD´ XÑD´ > A0 68 D1 44 B4 01 00 00 00 58 D1 44 B4 01 00 00
{263} normal block at 0x000001B444D16530, 16 bytes long.
Data: <PoÑD´ > 50 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B444D169E0, 16 bytes long.
Data: <(oÑD´ > 28 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B444D0FD60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001B444D16490, 16 bytes long.
Data: < oÑD´ > 00 6F D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B444D16F00, 992 bytes long.
Data: < dÑD´ `ýÐD´ > 90 64 D1 44 B4 01 00 00 60 FD D0 44 B4 01 00 00
{95} normal block at 0x000001B444D0FE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001B444D0DFD0, 16 bytes long.
Data: <  ÑD´ > A0 18 D1 44 B4 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B444D118A0, 40 bytes long.
Data: <ÐßÐD´ þÐD´ > D0 DF D0 44 B4 01 00 00 80 FE D0 44 B4 01 00 00
{72} normal block at 0x000001B444D0E750, 16 bytes long.
Data: < ê wö > 80 EA 12 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B444D0E160, 16 bytes long.
Data: <@é wö > 40 E9 12 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B444D0E430, 16 bytes long.
Data: <øW wö > F8 57 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B444D0E610, 16 bytes long.
Data: <ØW wö > D8 57 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B444D0E2F0, 16 bytes long.
Data: <P wö > 50 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B444D0E2A0, 16 bytes long.
Data: <0 wö > 30 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B444D0E480, 16 bytes long.
Data: <à wö > E0 02 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B444D0E4D0, 16 bytes long.
Data: < wö > 10 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B444D0DA80, 16 bytes long.
Data: <p wö > 70 04 0F 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B444D0DA30, 16 bytes long.
Data: < À wö > 18 C0 0D 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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