Task 38599863

Name MCL1_A26_A35_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND1135_3
Workunit 31553852
Created 8 Apr 2026, 21:56:26 UTC
Sent 8 Apr 2026, 21:56:34 UTC
Report deadline 13 Apr 2026, 21:56:34 UTC
Received 9 Apr 2026, 9:17:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 4 hours 19 min 59 sec
CPU time 4 hours 19 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.29 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:48:16 (2372): wrapper (7.9.26016): starting
23:48:16 (2372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
23:48:17 (2372): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:48:17 (2372): 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\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:\ProgramData\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:06:15 (2372): C:/Windows/system32/cmd.exe exited; CPU time 15599.765625
04:06:15 (2372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 188146595 bytes.
Dumping objects ->
{3835566} normal block at 0x000001D954A65C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001D954A66220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001D954A65F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001D954A66290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001D954A65F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001D956857150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001D954B3EC90, 235 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) : {3835477} normal block at 0x000001D954A5DC70, 8 bytes long.
 Data: <  &#159;T&#217;   > 00 00 9F 54 D9 01 00 00 
{3834701} normal block at 0x000001D954A4DDA0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001D954A5D720, 8 bytes long.
 Data: < &#213;&#164;T&#217;   > 20 D5 A4 54 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D954A51450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D954A51A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D954A67800, 16 bytes long.
 Data: <&#232;{&#166;T&#217;           > E8 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D954A67120, 16 bytes long.
 Data: <&#192;{&#166;T&#217;           > C0 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D954A60850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D954A66E50, 16 bytes long.
 Data: < {&#166;T&#217;           > 98 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D954A670D0, 16 bytes long.
 Data: <p{&#166;T&#217;           > 70 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D954A67080, 16 bytes long.
 Data: <H{&#166;T&#217;           > 48 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D954A66FE0, 16 bytes long.
 Data: < {&#166;T&#217;           > 20 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D954A4DA50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D954A669A0, 16 bytes long.
 Data: <8&#252;&#164;T&#217;           > 38 FC A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D954A60F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D954A66F90, 16 bytes long.
 Data: < &#252;&#164;T&#217;           > 10 FC A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D954A67850, 16 bytes long.
 Data: <&#232;&#251;&#164;T&#217;           > E8 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D954A673A0, 16 bytes long.
 Data: <&#192;&#251;&#164;T&#217;           > C0 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D954A66F40, 16 bytes long.
 Data: < &#251;&#164;T&#217;           > 98 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D954A67350, 16 bytes long.
 Data: <p&#251;&#164;T&#217;           > 70 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D954A67260, 16 bytes long.
 Data: <H&#251;&#164;T&#217;           > 48 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D954A611B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D954A66E00, 16 bytes long.
 Data: < &#251;&#164;T&#217;           > 20 FB A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D954A4FB20, 320 bytes long.
 Data: < n&#166;T&#217;   &#176; &#166;T&#217;   > 00 6E A6 54 D9 01 00 00 B0 11 A6 54 D9 01 00 00 
{272} normal block at 0x000001D954A676C0, 16 bytes long.
 Data: < {&#166;T&#217;           > 00 7B A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D954A66DB0, 16 bytes long.
 Data: <&#216;z&#166;T&#217;           > D8 7A A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D954A60D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D954A66B80, 16 bytes long.
 Data: <&#176;z&#166;T&#217;           > B0 7A A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D954A606D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D954A67760, 16 bytes long.
 Data: <&#248;y&#166;T&#217;           > F8 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D954A66D60, 16 bytes long.
 Data: <&#208;y&#166;T&#217;           > D0 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D954A67030, 16 bytes long.
 Data: <&#168;y&#166;T&#217;           > A8 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D954A67300, 16 bytes long.
 Data: < y&#166;T&#217;           > 80 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D954A67670, 16 bytes long.
 Data: <Xy&#166;T&#217;           > 58 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D954A66C20, 16 bytes long.
 Data: <0y&#166;T&#217;           > 30 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D954A67530, 16 bytes long.
 Data: < &#196;&#164;T&#217;           > 20 C4 A4 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D954A4C420, 40 bytes long.
 Data: <0u&#166;T&#217;   Pq&#133;V&#217;   > 30 75 A6 54 D9 01 00 00 50 71 85 56 D9 01 00 00 
{258} normal block at 0x000001D954A66AE0, 16 bytes long.
 Data: < y&#166;T&#217;           > 10 79 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D954A66C70, 16 bytes long.
 Data: <&#232;x&#166;T&#217;           > E8 78 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D954A604F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D954A66950, 16 bytes long.
 Data: <&#192;x&#166;T&#217;           > C0 78 A6 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D954A678C0, 992 bytes long.
 Data: <Pi&#166;T&#217;   &#240; &#166;T&#217;   > 50 69 A6 54 D9 01 00 00 F0 04 A6 54 D9 01 00 00 
{90} normal block at 0x000001D954A60E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D954A5DBD0, 16 bytes long.
 Data: <&#176;W&#165;T&#217;           > B0 57 A5 54 D9 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D954A557B0, 40 bytes long.
 Data: <&#208;&#219;&#165;T&#217;   P &#166;T&#217;   > D0 DB A5 54 D9 01 00 00 50 0E A6 54 D9 01 00 00 
{67} normal block at 0x000001D954A5D680, 16 bytes long.
 Data: < &#234;&#180;&#217;&#247;           > 80 EA B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D954A5D4A0, 16 bytes long.
 Data: <@&#233;&#180;&#217;&#247;           > 40 E9 B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D954A5D4F0, 16 bytes long.
 Data: <&#248;W&#177;&#217;&#247;           > F8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D954A5D180, 16 bytes long.
 Data: <&#216;W&#177;&#217;&#247;           > D8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D954A5D630, 16 bytes long.
 Data: <P &#177;&#217;&#247;           > 50 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D954A5DDB0, 16 bytes long.
 Data: <0 &#177;&#217;&#247;           > 30 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D954A5CF50, 16 bytes long.
 Data: <&#224; &#177;&#217;&#247;           > E0 02 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D954A5D900, 16 bytes long.
 Data: <  &#177;&#217;&#247;           > 10 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D954A5D540, 16 bytes long.
 Data: <p &#177;&#217;&#247;           > 70 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D954A5D5E0, 16 bytes long.
 Data: < &#192;&#175;&#217;&#247;           > 18 C0 AF D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra