Task 38608780

Name hif2a_A37_A07_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6988_0
Workunit 31561992
Created 14 Apr 2026, 18:26:49 UTC
Sent 14 Apr 2026, 18:26:54 UTC
Report deadline 19 Apr 2026, 18:26:54 UTC
Received 15 Apr 2026, 10:53:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 1 hours 56 min 9 sec
CPU time 1 hours 56 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.79 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:58:15 (23848): wrapper (7.9.26016): starting
10:58:15 (23848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
10:58:16 (23848): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:58:16 (23848): 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 'D:\BOINC\slots\12\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 'D:\BOINC\slots\12\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
12:52:45 (23848): C:/Windows/system32/cmd.exe exited; CPU time 6969.296875
12:52:45 (23848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 112964285 bytes.
Dumping objects ->
{3835573} normal block at 0x000001E672064950, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001E673CE64A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001E673CE5B40, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001E673CE54E0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001E673CE5480, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001E672064B10, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001E67205B9F0, 200 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) : {3835484} normal block at 0x000001E672060230, 8 bytes long.
 Data: <  &#252;q&#230;   > 00 00 FC 71 E6 01 00 00 
{3834707} normal block at 0x000001E67205A5C0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E672060140, 8 bytes long.
 Data: <&#208;&#207; r&#230;   > D0 CF 0B 72 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E6720523A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E672050CF0, 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 0x000001E6720657A0, 16 bytes long.
 Data: <hg r&#230;           > 68 67 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E672065A20, 16 bytes long.
 Data: <@g r&#230;           > 40 67 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E672061190, 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 0x000001E6720663D0, 16 bytes long.
 Data: < g r&#230;           > 18 67 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E672065BB0, 16 bytes long.
 Data: <&#240;f r&#230;           > F0 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E672065750, 16 bytes long.
 Data: <&#200;f r&#230;           > C8 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E6720654D0, 16 bytes long.
 Data: <&#160;f r&#230;           > A0 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E672064D40, 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 0x000001E6720662E0, 16 bytes long.
 Data: <H&#237; r&#230;           > 48 ED 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E672060590, 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 0x000001E6720659D0, 16 bytes long.
 Data: < &#237; r&#230;           > 20 ED 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E672065F70, 16 bytes long.
 Data: <&#248;&#236; r&#230;           > F8 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E672065840, 16 bytes long.
 Data: <&#208;&#236; r&#230;           > D0 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6720658E0, 16 bytes long.
 Data: <&#168;&#236; r&#230;           > A8 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E672065E80, 16 bytes long.
 Data: < &#236; r&#230;           > 80 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E672065D90, 16 bytes long.
 Data: <X&#236; r&#230;           > 58 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E672060A10, 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 0x000001E672065F20, 16 bytes long.
 Data: <0&#236; r&#230;           > 30 EC 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E67204EC30, 320 bytes long.
 Data: < _ r&#230;      r&#230;   > 20 5F 06 72 E6 01 00 00 10 0A 06 72 E6 01 00 00 
{274} normal block at 0x000001E672065480, 16 bytes long.
 Data: < f r&#230;           > 80 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E6720657F0, 16 bytes long.
 Data: <Xf r&#230;           > 58 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E6720605F0, 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 0x000001E6720656B0, 16 bytes long.
 Data: <0f r&#230;           > 30 66 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E672060650, 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 0x000001E672065980, 16 bytes long.
 Data: <xe r&#230;           > 78 65 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E672066060, 16 bytes long.
 Data: <Pe r&#230;           > 50 65 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E672065660, 16 bytes long.
 Data: <(e r&#230;           > 28 65 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E672065890, 16 bytes long.
 Data: < e r&#230;           > 00 65 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E672066380, 16 bytes long.
 Data: <&#216;d r&#230;           > D8 64 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E672066290, 16 bytes long.
 Data: <&#176;d r&#230;           > B0 64 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E672066330, 16 bytes long.
 Data: <&#192;I r&#230;           > C0 49 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E6720649C0, 40 bytes long.
 Data: <0c r&#230;    K r&#230;   > 30 63 06 72 E6 01 00 00 10 4B 06 72 E6 01 00 00 
{260} normal block at 0x000001E672065CA0, 16 bytes long.
 Data: < d r&#230;           > 90 64 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E672065D40, 16 bytes long.
 Data: <hd r&#230;           > 68 64 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E6720604D0, 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 0x000001E6720660B0, 16 bytes long.
 Data: <@d r&#230;           > 40 64 06 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E672066440, 992 bytes long.
 Data: <&#176;` r&#230;   &#208;  r&#230;   > B0 60 06 72 E6 01 00 00 D0 04 06 72 E6 01 00 00 
{92} normal block at 0x000001E6720607D0, 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 0x000001E672060410, 16 bytes long.
 Data: < &#191; r&#230;           > 80 BF 04 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E67204BF80, 40 bytes long.
 Data: <   r&#230;   &#208;  r&#230;   > 10 04 06 72 E6 01 00 00 D0 07 06 72 E6 01 00 00 
{69} normal block at 0x000001E67205F790, 16 bytes long.
 Data: < &#234;&#251;4&#246;           > 80 EA FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E67205FD30, 16 bytes long.
 Data: <@&#233;&#251;4&#246;           > 40 E9 FB 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E67205FF60, 16 bytes long.
 Data: <&#248;W&#248;4&#246;           > F8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E67205FC90, 16 bytes long.
 Data: <&#216;W&#248;4&#246;           > D8 57 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E67205F740, 16 bytes long.
 Data: <P &#248;4&#246;           > 50 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E67205F9C0, 16 bytes long.
 Data: <0 &#248;4&#246;           > 30 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E67205FFB0, 16 bytes long.
 Data: <&#224; &#248;4&#246;           > E0 02 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E672060280, 16 bytes long.
 Data: <  &#248;4&#246;           > 10 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E67205FB50, 16 bytes long.
 Data: <p &#248;4&#246;           > 70 04 F8 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E67205F6F0, 16 bytes long.
 Data: < &#192;&#246;4&#246;           > 18 C0 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra