Task 38643457
| Name | shp2_A24_A06_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND1246_0 |
| Workunit | 31589808 |
| Created | 7 May 2026, 14:30:26 UTC |
| Sent | 7 May 2026, 14:30:27 UTC |
| Report deadline | 12 May 2026, 14:30:27 UTC |
| Received | 8 May 2026, 15:25:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648712 |
| Run time | 14 hours 41 min 25 sec |
| CPU time | 14 hours 40 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,713.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 823.29 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:34:36 (23872): wrapper (7.9.26016): starting
22:34:36 (23872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
22:34:39 (23872): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:34:39 (23872): 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\12\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\12\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.
17:59:51 (9080): wrapper (7.9.26016): starting
17:59:51 (9080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
¤l¥Ø¿ý©ÎÀÉ®× C:\ProgramData\BOINC\slots\12\tmp ¤w¸g¦s¦b¡C
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:21:04 (9080): C:/Windows/system32/cmd.exe exited; CPU time 19163.875000
23:21:04 (9080): 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: 288498103 bytes.
Dumping objects ->
{1529} normal block at 0x0000028F8204A650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x0000028F8204AB90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x0000028F82040B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1496} normal block at 0x0000028F82040A20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x0000028F820409B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1454} normal block at 0x0000028F8202C0E0, 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) : {1441} normal block at 0x0000028F82047F30, 8 bytes long.
Data: < > 00 00 A0 83 8F 02 00 00
{299} normal block at 0x0000028F82048480, 8 bytes long.
Data: <p > 70 8C 04 82 8F 02 00 00
{290} normal block at 0x0000028F820475E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x0000028F82048B10, 16 bytes long.
Data: <h{ > 68 7B 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028F82048BB0, 16 bytes long.
Data: <@{ > 40 7B 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028F820419C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000028F820484D0, 16 bytes long.
Data: < { > 18 7B 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028F82048110, 16 bytes long.
Data: < z > F0 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028F82048430, 16 bytes long.
Data: < z > C8 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028F82048980, 16 bytes long.
Data: < z > A0 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028F82040470, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000028F820443A0, 16 bytes long.
Data: <xu > 78 75 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028F820415A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000028F82043F40, 16 bytes long.
Data: <Pu > 50 75 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028F820439F0, 16 bytes long.
Data: <(u > 28 75 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028F820437C0, 16 bytes long.
Data: < u > 00 75 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028F82044260, 16 bytes long.
Data: < t > D8 74 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028F82043EF0, 16 bytes long.
Data: < t > B0 74 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028F820442B0, 16 bytes long.
Data: < t > 88 74 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028F82041D20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000028F82043630, 16 bytes long.
Data: <`t > 60 74 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028F82047460, 320 bytes long.
Data: <06 > 30 36 04 82 8F 02 00 00 20 1D 04 82 8F 02 00 00
{269} normal block at 0x0000028F82044170, 16 bytes long.
Data: < z > 80 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028F82043EA0, 16 bytes long.
Data: <Xz > 58 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028F82041960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000028F82043C20, 16 bytes long.
Data: <0z > 30 7A 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028F82041C00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000028F82043770, 16 bytes long.
Data: <xy > 78 79 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028F82043720, 16 bytes long.
Data: <Py > 50 79 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028F82043A90, 16 bytes long.
Data: <(y > 28 79 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028F820435E0, 16 bytes long.
Data: < y > 00 79 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028F820441C0, 16 bytes long.
Data: < x > D8 78 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028F82043A40, 16 bytes long.
Data: < x > B0 78 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028F820440D0, 16 bytes long.
Data: <p > 70 0B 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028F82040B70, 40 bytes long.
Data: < @ > D0 40 04 82 8F 02 00 00 E0 C0 02 82 8F 02 00 00
{255} normal block at 0x0000028F82043900, 16 bytes long.
Data: < x > 90 78 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000028F82044030, 16 bytes long.
Data: <hx > 68 78 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000028F82041540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000028F82043FE0, 16 bytes long.
Data: <@x > 40 78 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000028F82047840, 992 bytes long.
Data: < ? @ > E0 3F 04 82 8F 02 00 00 40 15 04 82 8F 02 00 00
{87} normal block at 0x0000028F82041840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000028F82043E50, 16 bytes long.
Data: <0 > 30 06 04 82 8F 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000028F82040630, 40 bytes long.
Data: <P> @ > 50 3E 04 82 8F 02 00 00 40 18 04 82 8F 02 00 00
{62} normal block at 0x0000028F82043810, 16 bytes long.
Data: < 3 > 80 EA 33 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028F82044350, 16 bytes long.
Data: <@ 3 > 40 E9 33 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028F820439A0, 16 bytes long.
Data: < W0 > F8 57 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028F82043D10, 16 bytes long.
Data: < W0 > D8 57 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000028F82043E00, 16 bytes long.
Data: <P 0 > 50 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000028F82043950, 16 bytes long.
Data: <0 0 > 30 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000028F82043CC0, 16 bytes long.
Data: < 0 > E0 02 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000028F82043DB0, 16 bytes long.
Data: < 0 > 10 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000028F820436D0, 16 bytes long.
Data: <p 0 > 70 04 30 AE F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000028F82035E40, 16 bytes long.
Data: < . > 18 C0 2E AE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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