Task 38639148
| Name | shp2_A20_A03_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND3068_0 |
| Workunit | 31586779 |
| Created | 30 Apr 2026, 15:15:03 UTC |
| Sent | 30 Apr 2026, 15:15:07 UTC |
| Report deadline | 5 May 2026, 15:15:07 UTC |
| Received | 2 May 2026, 1:55:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641718 |
| Run time | 16 hours 3 min |
| CPU time | 15 hours 36 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,256.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 884.63 MB |
| Peak swap size | 2.63 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:53:23 (9224): wrapper (7.9.26016): starting
03:53:24 (9224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
03:53:26 (9224): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:26 (9224): 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\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 'C:\ProgramData\BOINC\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
19:54:37 (9224): C:/Windows/system32/cmd.exe exited; CPU time 56182.687500
19:54:37 (9224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 626172999 bytes.
Dumping objects ->
{3835451} normal block at 0x000002AE39869630, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x000002AE39869BB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000002AE39869790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835418} normal block at 0x000002AE398696E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000002AE3986A4A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835376} normal block at 0x000002AE3B809E20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835365} normal block at 0x000002AE39857090, 235 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) : {3835362} normal block at 0x000002AE398622B0, 8 bytes long.
Data: < ·9® > 00 00 B7 39 AE 02 00 00
{3834647} normal block at 0x000002AE39853650, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000002AE39860CB0, 8 bytes long.
Data: < ä ;® > 90 E4 81 3B AE 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002AE39859D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AE398432C0, 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 0x000002AE3986D310, 16 bytes long.
Data: <Ø›…9® > D8 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AE3986DEE0, 16 bytes long.
Data: <°›…9® > B0 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002AE398530E0, 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 0x000002AE3986D1F0, 16 bytes long.
Data: < ›…9® > 88 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002AE3986D0D0, 16 bytes long.
Data: <`›…9® > 60 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AE3986E240, 16 bytes long.
Data: <8›…9® > 38 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AE3986D790, 16 bytes long.
Data: < ›…9® > 10 9B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AE3986A080, 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 0x000002AE3986D8B0, 16 bytes long.
Data: < Ë…9® > 08 CB 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AE398528C0, 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 0x000002AE3986D040, 16 bytes long.
Data: <àÊ…9® > E0 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002AE3986CFB0, 16 bytes long.
Data: <¸Ê…9® > B8 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AE3986CF20, 16 bytes long.
Data: < Ê…9® > 90 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AE3986CE90, 16 bytes long.
Data: <hÊ…9® > 68 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AE3986CE00, 16 bytes long.
Data: <@Ê…9® > 40 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AE3986D700, 16 bytes long.
Data: < Ê…9® > 18 CA 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AE39852C80, 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 0x000002AE3986CD70, 16 bytes long.
Data: <ðÉ…9® > F0 C9 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AE3985C9F0, 320 bytes long.
Data: <p͆9® ,…9® > 70 CD 86 39 AE 02 00 00 80 2C 85 39 AE 02 00 00
{269} normal block at 0x000002AE3986CC50, 16 bytes long.
Data: <ðš…9® > F0 9A 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AE3986E1B0, 16 bytes long.
Data: <Èš…9® > C8 9A 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AE39852BE0, 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 0x000002AE3986E630, 16 bytes long.
Data: < š…9® > A0 9A 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002AE398525A0, 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 0x000002AE3986C860, 16 bytes long.
Data: <è …9® > E8 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AE3986DA60, 16 bytes long.
Data: <À …9® > C0 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AE3986D9D0, 16 bytes long.
Data: < …9® > 98 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AE3986E120, 16 bytes long.
Data: <p …9® > 70 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AE3986E510, 16 bytes long.
Data: <H …9® > 48 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AE3986DAF0, 16 bytes long.
Data: < …9® > 20 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AE3986CBC0, 16 bytes long.
Data: < (…9® > 20 28 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002AE39852820, 40 bytes long.
Data: <Àˆ9® ž ;® > C0 CB 86 39 AE 02 00 00 20 9E 80 3B AE 02 00 00
{255} normal block at 0x000002AE3986C7D0, 16 bytes long.
Data: < …9® > 00 99 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002AE3986CB30, 16 bytes long.
Data: <Ø …9® > D8 98 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002AE398523C0, 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 0x000002AE3986D160, 16 bytes long.
Data: <° …9® > B0 98 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002AE398598B0, 992 bytes long.
Data: <`ц9® À#…9® > 60 D1 86 39 AE 02 00 00 C0 23 85 39 AE 02 00 00
{87} normal block at 0x000002AE39852FA0, 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 0x000002AE39855E30, 16 bytes long.
Data: <@+…9® > 40 2B 85 39 AE 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002AE39852B40, 40 bytes long.
Data: <0^…9®  /…9® > 30 5E 85 39 AE 02 00 00 A0 2F 85 39 AE 02 00 00
{64} normal block at 0x000002AE398562B0, 16 bytes long.
Data: < ê ö > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AE39855BF0, 16 bytes long.
Data: <@é ö > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AE398563D0, 16 bytes long.
Data: <øWŠ ö > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AE39855B60, 16 bytes long.
Data: <ØWŠ ö > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002AE39855D10, 16 bytes long.
Data: <P Š ö > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002AE39855A40, 16 bytes long.
Data: <0 Š ö > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002AE398559B0, 16 bytes long.
Data: <à Š ö > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002AE39856580, 16 bytes long.
Data: < Š ö > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002AE398566A0, 16 bytes long.
Data: <p Š ö > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002AE39855AD0, 16 bytes long.
Data: < À ö > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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