Task 38629553

Name p38_2_A05_A24_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND0698_1
Workunit 31576378
Created 25 Apr 2026, 5:25:47 UTC
Sent 25 Apr 2026, 5:25:52 UTC
Report deadline 30 Apr 2026, 5:25:52 UTC
Received 25 Apr 2026, 10:32:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 3 hours 28 min 26 sec
CPU time 2 hours 58 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.76 MB
Peak swap size 10.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:02:29 (30084): wrapper (7.9.26016): starting
16:02:29 (30084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
16:02:30 (30084): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:02:30 (30084): 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
19:30:07 (30084): C:/Windows/system32/cmd.exe exited; CPU time 10716.640625
19:30:07 (30084): 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: 202918051 bytes.
Dumping objects ->
{3835581} normal block at 0x0000026CBF9F7570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x0000026CBF9F72D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000026CBF925100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x0000026CBF925020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x0000026CBF924F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x0000026CC1A54C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x0000026CC1A6BBC0, 100 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) : {3835492} normal block at 0x0000026CBF91D9B0, 8 bytes long.
 Data: <   &#191;l   > 00 00 E3 BF 6C 02 00 00 
{3834767} normal block at 0x0000026CC1A6D2E0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000026CBF91D690, 8 bytes long.
 Data: <@5&#171;&#193;l   > 40 35 AB C1 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026CBF911200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026CBF912390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000026CBF926850, 16 bytes long.
 Data: <&#200;m &#191;l           > C8 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026CBF9264E0, 16 bytes long.
 Data: < m &#191;l           > A0 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026CBF921A60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000026CBF926800, 16 bytes long.
 Data: <xm &#191;l           > 78 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026CBF926120, 16 bytes long.
 Data: <Pm &#191;l           > 50 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026CBF9260D0, 16 bytes long.
 Data: <(m &#191;l           > 28 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026CBF926760, 16 bytes long.
 Data: < m &#191;l           > 00 6D 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026CBF925560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000026CBF925C20, 16 bytes long.
 Data: <H	 &#191;l           > 48 09 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026CBF920F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000026CBF925BD0, 16 bytes long.
 Data: < 	 &#191;l           > 20 09 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026CBF926300, 16 bytes long.
 Data: <   &#191;l           > F8 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026CBF925B80, 16 bytes long.
 Data: <&#208;  &#191;l           > D0 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026CBF926030, 16 bytes long.
 Data: <&#168;  &#191;l           > A8 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026CBF926710, 16 bytes long.
 Data: <   &#191;l           > 80 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026CBF925EA0, 16 bytes long.
 Data: <X  &#191;l           > 58 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026CBF9218E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000026CBF926490, 16 bytes long.
 Data: <0  &#191;l           > 30 08 91 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026CBF910830, 320 bytes long.
 Data: < d &#191;l      &#191;l   > 90 64 92 BF 6C 02 00 00 E0 18 92 BF 6C 02 00 00 
{276} normal block at 0x0000026CBF925B30, 16 bytes long.
 Data: < l &#191;l           > E0 6C 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026CBF926A30, 16 bytes long.
 Data: <&#184;l &#191;l           > B8 6C 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026CBF921040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000026CBF925AE0, 16 bytes long.
 Data: < l &#191;l           > 90 6C 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026CBF921D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000026CBF925FE0, 16 bytes long.
 Data: <&#216;k &#191;l           > D8 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026CBF925EF0, 16 bytes long.
 Data: <&#176;k &#191;l           > B0 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026CBF926990, 16 bytes long.
 Data: < k &#191;l           > 88 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026CBF926440, 16 bytes long.
 Data: <`k &#191;l           > 60 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026CBF925F90, 16 bytes long.
 Data: <8k &#191;l           > 38 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026CBF925DB0, 16 bytes long.
 Data: < k &#191;l           > 10 6B 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026CBF9269E0, 16 bytes long.
 Data: < P &#191;l           > 90 50 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026CBF925090, 40 bytes long.
 Data: < i &#191;l   @L&#165;&#193;l   > E0 69 92 BF 6C 02 00 00 40 4C A5 C1 6C 02 00 00 
{262} normal block at 0x0000026CBF926580, 16 bytes long.
 Data: < j &#191;l           > F0 6A 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026CBF925D60, 16 bytes long.
 Data: <&#200;j &#191;l           > C8 6A 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026CBF920E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000026CBF926530, 16 bytes long.
 Data: < j &#191;l           > A0 6A 92 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026CBF926AA0, 992 bytes long.
 Data: <0e &#191;l      &#191;l   > 30 65 92 BF 6C 02 00 00 00 0E 92 BF 6C 02 00 00 
{94} normal block at 0x0000026CBF921CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000026CBF91DB40, 16 bytes long.
 Data: <   &#191;l           > 10 E1 90 BF 6C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026CBF90E110, 40 bytes long.
 Data: <@&#219; &#191;l      &#191;l   > 40 DB 91 BF 6C 02 00 00 A0 1C 92 BF 6C 02 00 00 
{69} normal block at 0x0000026CBF91D640, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026CBF91D730, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026CBF91E040, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026CBF91D820, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026CBF91D960, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026CBF91D370, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026CBF91D2D0, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026CBF91DD20, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026CBF91E0E0, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026CBF91DCD0, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra