Task 38627483
| Name | cdk8_A31_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND1090_0 |
| Workunit | 31577462 |
| Created | 24 Apr 2026, 11:56:36 UTC |
| Sent | 24 Apr 2026, 12:14:15 UTC |
| Report deadline | 29 Apr 2026, 12:14:15 UTC |
| Received | 24 Apr 2026, 17:05:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636627 |
| Run time | 4 hours 28 min 40 sec |
| CPU time | 4 hours 15 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 960.22 MB |
| Peak swap size | 7.39 GB |
| Peak disk usage | 3.18 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:32:39 (19920): wrapper (7.9.26016): starting
08:32:39 (19920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
08:32:41 (19920): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:32:41 (19920): 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\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\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
13:00:30 (19920): C:/Windows/system32/cmd.exe exited; CPU time 15330.187500
13:00:30 (19920): 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: 244019157 bytes.
Dumping objects ->
{3835578} normal block at 0x00000216A2E9CEB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x00000216A2E9C7B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x00000216A1205000, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835545} normal block at 0x00000216A1204F90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x00000216A1204D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835503} normal block at 0x00000216A2EEC340, 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) : {3835490} normal block at 0x00000216A11FD1E0, 8 bytes long.
Data: < ¾¢ > 00 00 BE A2 16 02 00 00
{3833951} normal block at 0x00000216A11FD5F0, 8 bytes long.
Data: <@Ù ¡ > 40 D9 1E A1 16 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000216A11F0BF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000216A11F1EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000216A1205C10, 16 bytes long.
Data: <hh ¡ > 68 68 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000216A12062F0, 16 bytes long.
Data: <@h ¡ > 40 68 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000216A1200B10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000216A1205800, 16 bytes long.
Data: < h ¡ > 18 68 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000216A1205B20, 16 bytes long.
Data: <ðg ¡ > F0 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000216A12061B0, 16 bytes long.
Data: <Èg ¡ > C8 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000216A1205FD0, 16 bytes long.
Data: < g ¡ > A0 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000216A1204E40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000216A1206480, 16 bytes long.
Data: <¨¶ ¡ > A8 B6 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000216A1201170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000216A1205E40, 16 bytes long.
Data: < ¶ ¡ > 80 B6 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000216A1206340, 16 bytes long.
Data: <X¶ ¡ > 58 B6 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000216A12060C0, 16 bytes long.
Data: <0¶ ¡ > 30 B6 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000216A1205DA0, 16 bytes long.
Data: < ¶ ¡ > 08 B6 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000216A1205EE0, 16 bytes long.
Data: <ൠ¡ > E0 B5 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000216A12063E0, 16 bytes long.
Data: <¸µ ¡ > B8 B5 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000216A1201830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000216A1205710, 16 bytes long.
Data: < µ ¡ > 90 B5 1E A1 16 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000216A11EB590, 320 bytes long.
Data: < W ¡ 0 ¡ > 10 57 20 A1 16 02 00 00 30 18 20 A1 16 02 00 00
{271} normal block at 0x00000216A1206070, 16 bytes long.
Data: < g ¡ > 80 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000216A12062A0, 16 bytes long.
Data: <Xg ¡ > 58 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000216A1200DB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000216A12064D0, 16 bytes long.
Data: <0g ¡ > 30 67 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000216A12010B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000216A1205940, 16 bytes long.
Data: <xf ¡ > 78 66 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000216A1206430, 16 bytes long.
Data: <Pf ¡ > 50 66 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000216A1205F80, 16 bytes long.
Data: <(f ¡ > 28 66 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000216A1206200, 16 bytes long.
Data: < f ¡ > 00 66 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000216A1206390, 16 bytes long.
Data: <Øe ¡ > D8 65 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000216A1206250, 16 bytes long.
Data: <°e ¡ > B0 65 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000216A12058F0, 16 bytes long.
Data: < O ¡ > 20 4F 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000216A1204F20, 40 bytes long.
Data: <ðX ¡ @Ãî¢ > F0 58 20 A1 16 02 00 00 40 C3 EE A2 16 02 00 00
{257} normal block at 0x00000216A12058A0, 16 bytes long.
Data: < e ¡ > 90 65 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000216A1206160, 16 bytes long.
Data: <he ¡ > 68 65 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000216A1201530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000216A1205850, 16 bytes long.
Data: <@e ¡ > 40 65 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000216A1206540, 992 bytes long.
Data: <PX ¡ 0 ¡ > 50 58 20 A1 16 02 00 00 30 15 20 A1 16 02 00 00
{89} normal block at 0x00000216A1200E10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000216A11FD820, 16 bytes long.
Data: <àI ¡ > E0 49 20 A1 16 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000216A12049E0, 40 bytes long.
Data: < Ø ¡ ¡ > 20 D8 1F A1 16 02 00 00 10 0E 20 A1 16 02 00 00
{66} normal block at 0x00000216A11FD7D0, 16 bytes long.
Data: < êÆÏö > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000216A11FD910, 16 bytes long.
Data: <@éÆÏö > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000216A11FDFF0, 16 bytes long.
Data: <øWÃÏö > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000216A11FDF00, 16 bytes long.
Data: <ØWÃÏö > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000216A11FDC30, 16 bytes long.
Data: <P ÃÏö > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000216A11FDD20, 16 bytes long.
Data: <0 ÃÏö > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000216A11FDE60, 16 bytes long.
Data: <à ÃÏö > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000216A11FDCD0, 16 bytes long.
Data: < ÃÏö > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000216A11FD640, 16 bytes long.
Data: <p ÃÏö > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000216A11FD870, 16 bytes long.
Data: < ÀÁÏö > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra