Task 38621301
| Name | p38_2_A27_A17_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND4327_0 |
| Workunit | 31572188 |
| Created | 20 Apr 2026, 8:49:47 UTC |
| Sent | 20 Apr 2026, 8:49:51 UTC |
| Report deadline | 25 Apr 2026, 8:49:51 UTC |
| Received | 20 Apr 2026, 12:54:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610803 |
| Run time | 3 hours 47 min 36 sec |
| CPU time | 3 hours 43 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,342.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.49 MB |
| Peak swap size | 3.96 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:05:29 (21432): wrapper (7.9.26016): starting
05:05:29 (21432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
05:05:30 (21432): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:05:30 (21432): 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:\Programs\BOINC\Data\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:\Programs\BOINC\Data\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
08:52:15 (21432): C:/Windows/system32/cmd.exe exited; CPU time 13434.218750
08:52:15 (21432): 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: 3953891 bytes.
Dumping objects ->
{3835206} normal block at 0x000001C9F2855B10, 48 bytes long.
Data: <PATH=D:\Programs> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 73
{3835195} normal block at 0x000001C9F2855B80, 48 bytes long.
Data: <HOME=D:\Programs> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 73
{3835184} normal block at 0x000001C9F2855950, 48 bytes long.
Data: <TMP=D:\Programs\> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 73 5C
{3835173} normal block at 0x000001C9F2855870, 48 bytes long.
Data: <TEMP=D:\Programs> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 73
{3835162} normal block at 0x000001C9F2855C60, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835131} normal block at 0x000001C9F4449A90, 64 bytes long.
Data: <PATH=D:\Programs> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 73
..\api\boinc_api.cpp(309) : {3835118} normal block at 0x000001C9F284E450, 8 bytes long.
Data: < òÉ > 00 00 81 F2 C9 01 00 00
{3833973} normal block at 0x000001C9F284E180, 8 bytes long.
Data: < YJôÉ > 80 59 4A F4 C9 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C9F2841690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001C9F28425E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001C9F28569D0, 16 bytes long.
Data: < r…òÉ > 18 72 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C9F28567A0, 16 bytes long.
Data: <ðq…òÉ > F0 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C9F2850B80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001C9F2856570, 16 bytes long.
Data: <Èq…òÉ > C8 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C9F2856CF0, 16 bytes long.
Data: < q…òÉ > A0 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C9F2856160, 16 bytes long.
Data: <xq…òÉ > 78 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C9F2855F80, 16 bytes long.
Data: <Pq…òÉ > 50 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C9F2855A30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001C9F2856A20, 16 bytes long.
Data: <øøƒòÉ > F8 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C9F2850700, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001C9F2855F30, 16 bytes long.
Data: <ÐøƒòÉ > D0 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C9F2856C00, 16 bytes long.
Data: <¨øƒòÉ > A8 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C9F2856CA0, 16 bytes long.
Data: < øƒòÉ > 80 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C9F2856D90, 16 bytes long.
Data: <XøƒòÉ > 58 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C9F2856200, 16 bytes long.
Data: <0øƒòÉ > 30 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C9F28563E0, 16 bytes long.
Data: < øƒòÉ > 08 F8 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C9F28505E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001C9F2856520, 16 bytes long.
Data: <à÷ƒòÉ > E0 F7 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C9F283F7E0, 320 bytes long.
Data: < e…òÉ à …òÉ > 20 65 85 F2 C9 01 00 00 E0 05 85 F2 C9 01 00 00
{282} normal block at 0x000001C9F2856340, 16 bytes long.
Data: <0q…òÉ > 30 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C9F2856610, 16 bytes long.
Data: < q…òÉ > 08 71 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C9F2850520, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001C9F2856E80, 16 bytes long.
Data: <àp…òÉ > E0 70 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C9F2850CA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001C9F2856390, 16 bytes long.
Data: <(p…òÉ > 28 70 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C9F2856BB0, 16 bytes long.
Data: < p…òÉ > 00 70 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C9F2855FD0, 16 bytes long.
Data: <Øo…òÉ > D8 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C9F2856B60, 16 bytes long.
Data: <°o…òÉ > B0 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C9F2856750, 16 bytes long.
Data: < o…òÉ > 88 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C9F2856C50, 16 bytes long.
Data: <`o…òÉ > 60 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C9F2856930, 16 bytes long.
Data: <ÀY…òÉ > C0 59 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C9F28559C0, 40 bytes long.
Data: <0i…òÉ šDôÉ > 30 69 85 F2 C9 01 00 00 90 9A 44 F4 C9 01 00 00
{268} normal block at 0x000001C9F28564D0, 16 bytes long.
Data: <@o…òÉ > 40 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C9F28561B0, 16 bytes long.
Data: < o…òÉ > 18 6F 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C9F28500A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001C9F2856480, 16 bytes long.
Data: <ðn…òÉ > F0 6E 85 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C9F2856EF0, 992 bytes long.
Data: < d…òÉ   …òÉ > 80 64 85 F2 C9 01 00 00 A0 00 85 F2 C9 01 00 00
{100} normal block at 0x000001C9F2850A60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001C9F284DB40, 16 bytes long.
Data: <pÙƒòÉ > 70 D9 83 F2 C9 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001C9F283D970, 40 bytes long.
Data: <@Û„òÉ ` …òÉ > 40 DB 84 F2 C9 01 00 00 60 0A 85 F2 C9 01 00 00
{77} normal block at 0x000001C9F284E400, 16 bytes long.
Data: < ê88ö > 80 EA 38 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C9F284E040, 16 bytes long.
Data: <@é88ö > 40 E9 38 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C9F284D910, 16 bytes long.
Data: <øW58ö > F8 57 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C9F284DF50, 16 bytes long.
Data: <ØW58ö > D8 57 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C9F284E4F0, 16 bytes long.
Data: <P 58ö > 50 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C9F284E680, 16 bytes long.
Data: <0 58ö > 30 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C9F284E770, 16 bytes long.
Data: <à 58ö > E0 02 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C9F284DBE0, 16 bytes long.
Data: < 58ö > 10 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C9F284DEB0, 16 bytes long.
Data: <p 58ö > 70 04 35 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C9F284DE60, 16 bytes long.
Data: < À38ö > 18 C0 33 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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