Task 38612960

Name hif2a_A41_A31_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND7634_0
Workunit 31565514
Created 16 Apr 2026, 14:04:21 UTC
Sent 16 Apr 2026, 14:04:24 UTC
Report deadline 21 Apr 2026, 14:04:24 UTC
Received 16 Apr 2026, 15:59:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 55 min 7 sec
CPU time 1 hours 57 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.87 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:05:00 (18716): wrapper (7.9.26016): starting
16:05:00 (18716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
16:05:01 (18716): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:01 (18716): 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
17:59:14 (18716): C:/Windows/system32/cmd.exe exited; CPU time 7026.921875
17:59:14 (18716): 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: 112604541 bytes.
Dumping objects ->
{3835232} normal block at 0x000001F413F954F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001F413F951E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001F413F95170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001F413F95480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001F413F953A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001F415D06170, 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) : {3835144} normal block at 0x000001F413F8DC70, 8 bytes long.
 Data: <  B &#244;   > 00 00 42 14 F4 01 00 00 
{3833957} normal block at 0x000001F413F8DC20, 8 bytes long.
 Data: <PI&#217; &#244;   > 50 49 D9 15 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F413F81840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F413F81BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F413F96470, 16 bytes long.
 Data: < o&#249; &#244;           > 88 6F F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F413F96920, 16 bytes long.
 Data: <`o&#249; &#244;           > 60 6F F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F413F8FD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F413F968D0, 16 bytes long.
 Data: <8o&#249; &#244;           > 38 6F F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F413F961A0, 16 bytes long.
 Data: < o&#249; &#244;           > 10 6F F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F413F96830, 16 bytes long.
 Data: <&#232;n&#249; &#244;           > E8 6E F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F413F96BF0, 16 bytes long.
 Data: <&#192;n&#249; &#244;           > C0 6E F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F413F95720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F413F95F70, 16 bytes long.
 Data: <  &#248; &#244;           > 18 00 F8 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F413F90260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F413F966A0, 16 bytes long.
 Data: <&#240; &#247; &#244;           > F0 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F413F96600, 16 bytes long.
 Data: <&#200; &#247; &#244;           > C8 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F413F95E30, 16 bytes long.
 Data: <&#160; &#247; &#244;           > A0 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F413F96AB0, 16 bytes long.
 Data: <x &#247; &#244;           > 78 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F413F95E80, 16 bytes long.
 Data: <P &#247; &#244;           > 50 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F413F96150, 16 bytes long.
 Data: <( &#247; &#244;           > 28 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F413F902C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F413F965B0, 16 bytes long.
 Data: <  &#247; &#244;           > 00 FF F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F413F7FF00, 320 bytes long.
 Data: <&#176;e&#249; &#244;   &#192; &#249; &#244;   > B0 65 F9 13 F4 01 00 00 C0 02 F9 13 F4 01 00 00 
{274} normal block at 0x000001F413F95D40, 16 bytes long.
 Data: <&#160;n&#249; &#244;           > A0 6E F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F413F95F20, 16 bytes long.
 Data: <xn&#249; &#244;           > 78 6E F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F413F8FC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F413F96BA0, 16 bytes long.
 Data: <Pn&#249; &#244;           > 50 6E F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F413F8FC00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F413F95ED0, 16 bytes long.
 Data: < m&#249; &#244;           > 98 6D F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F413F96650, 16 bytes long.
 Data: <pm&#249; &#244;           > 70 6D F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F413F95DE0, 16 bytes long.
 Data: <Hm&#249; &#244;           > 48 6D F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F413F967E0, 16 bytes long.
 Data: < m&#249; &#244;           > 20 6D F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F413F96560, 16 bytes long.
 Data: <&#248;l&#249; &#244;           > F8 6C F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F413F96790, 16 bytes long.
 Data: <&#208;l&#249; &#244;           > D0 6C F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F413F95CF0, 16 bytes long.
 Data: <&#192;R&#249; &#244;           > C0 52 F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F413F952C0, 40 bytes long.
 Data: <&#240;\&#249; &#244;   pa&#208; &#244;   > F0 5C F9 13 F4 01 00 00 70 61 D0 15 F4 01 00 00 
{260} normal block at 0x000001F413F95FC0, 16 bytes long.
 Data: <&#176;l&#249; &#244;           > B0 6C F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F413F96A60, 16 bytes long.
 Data: < l&#249; &#244;           > 88 6C F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F413F8FBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F413F96B50, 16 bytes long.
 Data: <`l&#249; &#244;           > 60 6C F9 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F413F96C60, 992 bytes long.
 Data: <Pk&#249; &#244;   &#160;&#251;&#248; &#244;   > 50 6B F9 13 F4 01 00 00 A0 FB F8 13 F4 01 00 00 
{92} normal block at 0x000001F413F8FB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F413F8DFE0, 16 bytes long.
 Data: <&#240;&#225;&#247; &#244;           > F0 E1 F7 13 F4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F413F7E1F0, 40 bytes long.
 Data: <&#224;&#223;&#248; &#244;   @&#251;&#248; &#244;   > E0 DF F8 13 F4 01 00 00 40 FB F8 13 F4 01 00 00 
{69} normal block at 0x000001F413F8D540, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F413F8E3A0, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F413F8DEF0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F413F8DD60, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F413F8D770, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F413F8DA40, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F413F8E080, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F413F8DF40, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F413F8D720, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F413F8D6D0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra