Task 38620572

Name p38_2_A31_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND6125_0
Workunit 31571714
Created 19 Apr 2026, 9:57:04 UTC
Sent 19 Apr 2026, 9:57:07 UTC
Report deadline 24 Apr 2026, 9:57:07 UTC
Received 20 Apr 2026, 10:54:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 552686
Run time 7 hours 22 min 15 sec
CPU time 7 hours 22 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 639.77 MB
Peak swap size 2.92 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:37:31 (31140): wrapper (7.9.26016): starting
20:37:31 (31140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
20:48:19 (31140): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:48:19 (31140): 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 'E:\boincdata\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 'E:\boincdata\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
05:05:46 (31140): C:/Windows/system32/cmd.exe exited; CPU time 26534.968750
05:05:46 (31140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 635954889 bytes.
Dumping objects ->
{3835256} normal block at 0x00000232944F6630, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835245} normal block at 0x0000023296D61EC0, 32 bytes long.
 Data: <HOME=E:\boincdat> 48 4F 4D 45 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835234} normal block at 0x0000023296D61B00, 32 bytes long.
 Data: <TMP=E:\boincdata> 54 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 61 
{3835223} normal block at 0x0000023296D61B60, 32 bytes long.
 Data: <TEMP=E:\boincdat> 54 45 4D 50 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
{3835212} normal block at 0x0000023296D625E0, 32 bytes long.
 Data: <TMPDIR=E:\boincd> 54 4D 50 44 49 52 3D 45 3A 5C 62 6F 69 6E 63 64 
{3835181} normal block at 0x00000232944F65C0, 48 bytes long.
 Data: <PATH=E:\boincdat> 50 41 54 48 3D 45 3A 5C 62 6F 69 6E 63 64 61 74 
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x00000232944E6A80, 8 bytes long.
 Data: <  x&#148;2   > 00 00 78 94 32 02 00 00 
{3833959} normal block at 0x00000232944E75C0, 8 bytes long.
 Data: < j&#218;&#150;2   > 20 6A DA 96 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000232944E1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000232944E3920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000232944F6BE0, 16 bytes long.
 Data: < {O&#148;2           > 08 7B 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000232944F6AF0, 16 bytes long.
 Data: <&#224;zO&#148;2           > E0 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000232944F0D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000232944F6DC0, 16 bytes long.
 Data: <&#184;zO&#148;2           > B8 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000232944F6F50, 16 bytes long.
 Data: < zO&#148;2           > 90 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000232944F7090, 16 bytes long.
 Data: <hzO&#148;2           > 68 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000232944F6A50, 16 bytes long.
 Data: <@zO&#148;2           > 40 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000232944F61D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000232944F6B90, 16 bytes long.
 Data: <&#216;"O&#148;2           > D8 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000232944F1130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000232944F6A00, 16 bytes long.
 Data: <&#176;"O&#148;2           > B0 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000232944F68C0, 16 bytes long.
 Data: < "O&#148;2           > 88 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000232944F6870, 16 bytes long.
 Data: <`"O&#148;2           > 60 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232944F6820, 16 bytes long.
 Data: <8"O&#148;2           > 38 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232944F70E0, 16 bytes long.
 Data: < "O&#148;2           > 10 22 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232944F73B0, 16 bytes long.
 Data: <&#232;!O&#148;2           > E8 21 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000232944F0F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000232944F7270, 16 bytes long.
 Data: <&#192;!O&#148;2           > C0 21 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000232944F21C0, 320 bytes long.
 Data: <prO&#148;2   P O&#148;2   > 70 72 4F 94 32 02 00 00 50 0F 4F 94 32 02 00 00 
{275} normal block at 0x00000232944F7770, 16 bytes long.
 Data: < zO&#148;2           > 20 7A 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000232944F69B0, 16 bytes long.
 Data: <&#248;yO&#148;2           > F8 79 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000232944F10D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000232944F6E10, 16 bytes long.
 Data: <&#208;yO&#148;2           > D0 79 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000232944F0830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000232944F7360, 16 bytes long.
 Data: < yO&#148;2           > 18 79 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000232944F7220, 16 bytes long.
 Data: <&#240;xO&#148;2           > F0 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000232944F76D0, 16 bytes long.
 Data: <&#200;xO&#148;2           > C8 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232944F75E0, 16 bytes long.
 Data: <&#160;xO&#148;2           > A0 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000232944F6F00, 16 bytes long.
 Data: <xxO&#148;2           > 78 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232944F74F0, 16 bytes long.
 Data: <PxO&#148;2           > 50 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000232944F7630, 16 bytes long.
 Data: < `O&#148;2           > 10 60 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000232944F6010, 40 bytes long.
 Data: <0vO&#148;2   &#192;eO&#148;2   > 30 76 4F 94 32 02 00 00 C0 65 4F 94 32 02 00 00 
{261} normal block at 0x00000232944F6AA0, 16 bytes long.
 Data: <0xO&#148;2           > 30 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000232944F6D20, 16 bytes long.
 Data: < xO&#148;2           > 08 78 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000232944F1250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000232944F6FF0, 16 bytes long.
 Data: <&#224;wO&#148;2           > E0 77 4F 94 32 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000232944F77E0, 992 bytes long.
 Data: <&#240;oO&#148;2   P O&#148;2   > F0 6F 4F 94 32 02 00 00 50 12 4F 94 32 02 00 00 
{93} normal block at 0x00000232944F1310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000232944E7070, 16 bytes long.
 Data: <&#208; N&#148;2           > D0 0F 4E 94 32 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000232944E0FD0, 40 bytes long.
 Data: <ppN&#148;2     O&#148;2   > 70 70 4E 94 32 02 00 00 10 13 4F 94 32 02 00 00 
{70} normal block at 0x00000232944E6B20, 16 bytes long.
 Data: < &#234;+&#151;&#246;           > 80 EA 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000232944E74D0, 16 bytes long.
 Data: <@&#233;+&#151;&#246;           > 40 E9 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000232944E73E0, 16 bytes long.
 Data: <&#248;W(&#151;&#246;           > F8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232944E6990, 16 bytes long.
 Data: <&#216;W(&#151;&#246;           > D8 57 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232944E6FD0, 16 bytes long.
 Data: <P (&#151;&#246;           > 50 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232944E7520, 16 bytes long.
 Data: <0 (&#151;&#246;           > 30 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000232944E6940, 16 bytes long.
 Data: <&#224; (&#151;&#246;           > E0 02 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000232944E6C60, 16 bytes long.
 Data: <  (&#151;&#246;           > 10 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000232944E71B0, 16 bytes long.
 Data: <p (&#151;&#246;           > 70 04 28 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000232944E7610, 16 bytes long.
 Data: < &#192;&&#151;&#246;           > 18 C0 26 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra