Task 38617263
| Name | p38_2_A32_A23_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND8284_1 |
| Workunit | 31567993 |
| Created | 18 Apr 2026, 2:57:23 UTC |
| Sent | 18 Apr 2026, 2:57:27 UTC |
| Report deadline | 23 Apr 2026, 2:57:27 UTC |
| Received | 19 Apr 2026, 6:27:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652044 |
| Run time | 6 hours 44 min 50 sec |
| CPU time | 6 hours 0 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,168.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.43 MB |
| Peak swap size | 12.99 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
16:42:32 (9836): wrapper (7.9.26016): starting
16:42:32 (9836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
16:42:34 (9836): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:34 (9836): 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\BOINC2\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 'c:\ProgramData\BOINC2\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
23:26:26 (9836): C:/Windows/system32/cmd.exe exited; CPU time 21622.234375
23:26:26 (9836): 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: 364002867 bytes.
Dumping objects ->
{3835282} normal block at 0x000002309C7526C0, 48 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835271} normal block at 0x000002309C7521F0, 48 bytes long.
Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000002309C752880, 48 bytes long.
Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61
{3835249} normal block at 0x000002309C752650, 48 bytes long.
Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000002309C7523B0, 48 bytes long.
Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61
{3835207} normal block at 0x000002309C7FAE80, 64 bytes long.
Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x000002309AC1A840, 8 bytes long.
Data: < –œ0 > 00 00 96 9C 30 02 00 00
{3833953} normal block at 0x000002309AC1A5C0, 8 bytes long.
Data: <à¾Àš0 > E0 BE C0 9A 30 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002309AC0F6B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002309AC0BB70, 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 0x000002309AC22390, 16 bytes long.
Data: <h6š0 > 68 36 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002309AC22AC0, 16 bytes long.
Data: <@6š0 > 40 36 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002309AC1E2D0, 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 0x000002309AC22A70, 16 bytes long.
Data: < 6š0 > 18 36 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002309AC22340, 16 bytes long.
Data: <ð5š0 > F0 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002309AC22110, 16 bytes long.
Data: <È5š0 > C8 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002309AC22700, 16 bytes long.
Data: < 5š0 > A0 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002309AC1C800, 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 0x000002309AC22A20, 16 bytes long.
Data: < ®Àš0 > 88 AE C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002309AC1E5D0, 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 0x000002309AC21FD0, 16 bytes long.
Data: <`®Àš0 > 60 AE C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002309AC22D40, 16 bytes long.
Data: <8®Àš0 > 38 AE C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002309AC22980, 16 bytes long.
Data: < ®Àš0 > 10 AE C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002309AC22CF0, 16 bytes long.
Data: <è­Àš0 > E8 AD C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002309AC224D0, 16 bytes long.
Data: <À­Àš0 > C0 AD C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002309AC226B0, 16 bytes long.
Data: < ­Àš0 > 98 AD C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002309AC1E6F0, 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 0x000002309AC227F0, 16 bytes long.
Data: <p­Àš0 > 70 AD C0 9A 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002309AC0AD70, 320 bytes long.
Data: <ð'š0 ðæÁš0 > F0 27 C2 9A 30 02 00 00 F0 E6 C1 9A 30 02 00 00
{272} normal block at 0x000002309AC229D0, 16 bytes long.
Data: < 5š0 > 80 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002309AC22610, 16 bytes long.
Data: <X5š0 > 58 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002309AC1DCD0, 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 0x000002309AC22C00, 16 bytes long.
Data: <05š0 > 30 35 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002309AC1E510, 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 0x000002309AC22160, 16 bytes long.
Data: <x4š0 > 78 34 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002309AC22BB0, 16 bytes long.
Data: <P4š0 > 50 34 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002309AC22020, 16 bytes long.
Data: <(4š0 > 28 34 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002309AC22930, 16 bytes long.
Data: < 4š0 > 00 34 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002309AC22660, 16 bytes long.
Data: <Ø3š0 > D8 33 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002309AC222A0, 16 bytes long.
Data: <°3š0 > B0 33 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002309AC22C50, 16 bytes long.
Data: <0ÊÁš0 > 30 CA C1 9A 30 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002309AC1CA30, 40 bytes long.
Data: <P,š0 ® œ0 > 50 2C C2 9A 30 02 00 00 80 AE 7F 9C 30 02 00 00
{258} normal block at 0x000002309AC22520, 16 bytes long.
Data: < 3š0 > 90 33 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002309AC227A0, 16 bytes long.
Data: <h3š0 > 68 33 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002309AC1DF10, 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 0x000002309AC220C0, 16 bytes long.
Data: <@3š0 > 40 33 C2 9A 30 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002309AC23340, 992 bytes long.
Data: <À š0 ßÁš0 > C0 20 C2 9A 30 02 00 00 10 DF C1 9A 30 02 00 00
{90} normal block at 0x000002309AC1E450, 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 0x000002309AC1AA70, 16 bytes long.
Data: < ËÁš0 > 80 CB C1 9A 30 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002309AC1CB80, 40 bytes long.
Data: <pªÁš0 PäÁš0 > 70 AA C1 9A 30 02 00 00 50 E4 C1 9A 30 02 00 00
{67} normal block at 0x000002309AC1A520, 16 bytes long.
Data: < êɽö > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002309AC1A3E0, 16 bytes long.
Data: <@éɽö > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002309AC1A340, 16 bytes long.
Data: <øWƽö > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002309AC1AB10, 16 bytes long.
Data: <ØWƽö > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002309AC1AE30, 16 bytes long.
Data: <P ƽö > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002309AC1A700, 16 bytes long.
Data: <0 ƽö > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002309AC1AA20, 16 bytes long.
Data: <à ƽö > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002309AC1AD40, 16 bytes long.
Data: < ƽö > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002309AC1AED0, 16 bytes long.
Data: <p ƽö > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002309AC1ACF0, 16 bytes long.
Data: < ÀĽö > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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