Task 38611247

Name hif2a_A01_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3612_0
Workunit 31564015
Created 15 Apr 2026, 17:36:35 UTC
Sent 15 Apr 2026, 17:36:44 UTC
Report deadline 20 Apr 2026, 17:36:44 UTC
Received 16 Apr 2026, 9:33:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 3 hours 45 min 20 sec
CPU time 3 hours 43 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.51 MB
Peak swap size 12.66 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:39:35 (30540): wrapper (7.9.26016): starting
07:39:35 (30540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
07:39:36 (30540): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:36 (30540): 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:\Boinc\005\slots\1\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:\Boinc\005\slots\1\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
11:24:16 (30540): C:/Windows/system32/cmd.exe exited; CPU time 13419.484375
11:24:16 (30540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 427406257 bytes.
Dumping objects ->
{3835538} normal block at 0x00000224C84E6740, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x00000224CA3611A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x00000224CA360300, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x00000224CA3606C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x00000224CA360660, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x00000224C84E6660, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x00000224CA22CD40, 140 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) : {3835449} normal block at 0x00000224C84DE7F0, 8 bytes long.
 Data: <  &#158;&#200;$   > 00 00 9E C8 24 02 00 00 
{3834673} normal block at 0x00000224CA22C1E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000224C84DEA70, 8 bytes long.
 Data: <&#176;&#232;"&#202;$   > B0 E8 22 CA 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000224C84D2A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000224C84D3E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000224C84E7100, 16 bytes long.
 Data: < |N&#200;$           > 18 7C 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000224C84E7060, 16 bytes long.
 Data: <&#240;{N&#200;$           > F0 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000224C84E26B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000224C84E69D0, 16 bytes long.
 Data: <&#200;{N&#200;$           > C8 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000224C84E6E30, 16 bytes long.
 Data: <&#160;{N&#200;$           > A0 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000224C84E7420, 16 bytes long.
 Data: <x{N&#200;$           > 78 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000224C84E6F70, 16 bytes long.
 Data: <P{N&#200;$           > 50 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000224C84E6120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000224C84E6FC0, 16 bytes long.
 Data: <&#232;	M&#200;$           > E8 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000224C84E2A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000224C84E6DE0, 16 bytes long.
 Data: <&#192;	M&#200;$           > C0 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000224C84E6C00, 16 bytes long.
 Data: < 	M&#200;$           > 98 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000224C84E6930, 16 bytes long.
 Data: <p	M&#200;$           > 70 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000224C84E6D90, 16 bytes long.
 Data: <H	M&#200;$           > 48 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000224C84E7650, 16 bytes long.
 Data: < 	M&#200;$           > 20 09 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000224C84E7880, 16 bytes long.
 Data: <&#248; M&#200;$           > F8 08 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000224C84E2470, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000224C84E6B60, 16 bytes long.
 Data: <&#208; M&#200;$           > D0 08 4D C8 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000224C84D08D0, 320 bytes long.
 Data: <`kN&#200;$   p$N&#200;$   > 60 6B 4E C8 24 02 00 00 70 24 4E C8 24 02 00 00 
{268} normal block at 0x00000224C84E6F20, 16 bytes long.
 Data: <0{N&#200;$           > 30 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000224C84E6D40, 16 bytes long.
 Data: < {N&#200;$           > 08 7B 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000224C84E24D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000224C84E6CF0, 16 bytes long.
 Data: <&#224;zN&#200;$           > E0 7A 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000224C84E2C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000224C84E6C50, 16 bytes long.
 Data: <(zN&#200;$           > 28 7A 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000224C84E7790, 16 bytes long.
 Data: < zN&#200;$           > 00 7A 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000224C84E6A70, 16 bytes long.
 Data: <&#216;yN&#200;$           > D8 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000224C84E6ED0, 16 bytes long.
 Data: <&#176;yN&#200;$           > B0 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000224C84E7560, 16 bytes long.
 Data: < yN&#200;$           > 88 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000224C84E6E80, 16 bytes long.
 Data: <`yN&#200;$           > 60 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000224C84E7330, 16 bytes long.
 Data: <&#208;fN&#200;$           > D0 66 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000224C84E66D0, 40 bytes long.
 Data: <0sN&#200;$   `fN&#200;$   > 30 73 4E C8 24 02 00 00 60 66 4E C8 24 02 00 00 
{254} normal block at 0x00000224C84E72E0, 16 bytes long.
 Data: <@yN&#200;$           > 40 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000224C84E7740, 16 bytes long.
 Data: < yN&#200;$           > 18 79 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000224C84E2710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000224C84E7830, 16 bytes long.
 Data: <&#240;xN&#200;$           > F0 78 4E C8 24 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000224C84E78F0, 992 bytes long.
 Data: <0xN&#200;$    'N&#200;$   > 30 78 4E C8 24 02 00 00 10 27 4E C8 24 02 00 00 
{86} normal block at 0x00000224C84E29B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000224C84DF1F0, 16 bytes long.
 Data: <&#192;&#196;L&#200;$           > C0 C4 4C C8 24 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000224C84CC4C0, 40 bytes long.
 Data: <&#240;&#241;M&#200;$   &#176;)N&#200;$   > F0 F1 4D C8 24 02 00 00 B0 29 4E C8 24 02 00 00 
{63} normal block at 0x00000224C84DECF0, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000224C84DF010, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000224C84DE840, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000224C84DEC00, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000224C84DF380, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000224C84DF100, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000224C84DF330, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000224C84DF740, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000224C84DF290, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000224C84DEDE0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra